CAS No.287930-75-0,(2R)-4-BENZYL-2-{(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY}MORPHOLIN-3-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	287930-75-0
Name:	(2R)-4-BENZYL-2-{(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY}MORPHOLIN-3-ONE
Article Data:	8

Formula:	C₂₁H₁₉F₆NO₃
Molecular Weight:	447.377
Synonyms:	3-Morpholinone,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(phenylmethyl)-, (2R)-;
EINECS:	1312995-182-4
Density:	1.377 g/cm³
Boiling Point:	457.438 °C at 760 mmHg
Flash Point:	230.45 °C
PSA:	38.77000
LogP:	5.12480

Synthetic route

: 368-63-8, 68120-60-5, 127852-28-2
(R)-[3,5-bis(trifluoromethyl)phenyl]ethanol

: 287930-73-8
4-benzyl-2-hydroxy-morpholin-3-one

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Stage #1: 4-benzyl-2-hydroxy-morpholin-3-one With trifluoroacetic anhydride In acetonitrile at 5 - 30℃; for 1h; Stage #2: (R)-[3,5-bis(trifluoromethyl)phenyl]ethanol With boron trifluoride diethyl etherate In acetonitrile for 3h; Further stages;	96%
Stage #1: 4-benzyl-2-hydroxy-morpholin-3-one With trifluoroacetic anhydride In acetonitrile at 5 - 30℃; for 1h; Stage #2: (R)-[3,5-bis(trifluoromethyl)phenyl]ethanol With boron trifluoride diethyl etherate In acetonitrile for 2h; Stage #3: With tetrahydrolinalool; potassium tert-butylate In hexane at -10 - -5℃; for 14h; Solvent;	96%
Stage #1: 4-benzyl-2-hydroxy-morpholin-3-one With trifluoroacetic anhydride In acetonitrile at 5℃; for 1h; Stage #2: (R)-[3,5-bis(trifluoromethyl)phenyl]ethanol With boron trifluoride diethyl etherate In acetonitrile at 25℃; for 4h; Temperature; Reagent/catalyst;

: (R)-4-benzyl-2-hydroxy-morpholin-3-one

: 368-63-8, 68120-60-5, 127852-28-2
(R)-[3,5-bis(trifluoromethyl)phenyl]ethanol

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
With di-chlorobenzyl azodicarboxylate; triphenylphosphine In dichloromethane at 10 - 20℃; for 12h; Concentration; Solvent; Reagent/catalyst;	91.5%

: 368-63-8, 68120-60-5, 127852-28-2
(R)-[3,5-bis(trifluoromethyl)phenyl]ethanol

: 502536-97-2
2,2,2-trichloro-acetimidic acid 4-benzyl-3-oxo-morpholin-2-yl ester

A: C22H24N2O5

B: 327623-36-9
(2S,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

C: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In n-heptane; toluene at 20℃; for 1h;

...Expand

: 327623-36-9
(2S,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
With potassium tert-butylate In hexane; tert-butyl alcohol at 22℃; for 16h;

: 368-63-8, 68120-60-5, 127852-28-2
(R)-[3,5-bis(trifluoromethyl)phenyl]ethanol

: 502537-07-7
trifluoro-acetic acid 4-benzyl-3-oxo-morpholin-2-yl ester

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In acetonitrile at 20℃; for 2h;	3.51 kg
Stage #1: (R)-[3,5-bis(trifluoromethyl)phenyl]ethanol; trifluoro-acetic acid 4-benzyl-3-oxo-morpholin-2-yl ester With boron trifluoride diethyl etherate In acetonitrile at 25℃; Stage #2: With sodium hydroxide at 20℃; for 0.25h; Stage #3: With linalool potassium at 92℃;

: 30071-93-3
3,5-bis(trifluoromethyl)phenyl methyl ketone

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 3: KO-t-Bu / 2-methyl-propan-2-ol; hexane / 16 h / 22 °C View Scheme
Multi-step reaction with 2 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: dimethylsulfide borane complex / tert-butyl methyl ether / 1 h / -10 - -5 °C / Inert atmosphere 2.1: trifluoroacetic anhydride / acetonitrile / 1 h / 25 °C / Inert atmosphere 2.2: 2 h / 20 - 30 °C View Scheme

: 368-63-8, 68120-60-5, 127852-28-2
(R)-[3,5-bis(trifluoromethyl)phenyl]ethanol

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 2: KO-t-Bu / 2-methyl-propan-2-ol; hexane / 16 h / 22 °C View Scheme

: 110843-90-8
4-benzyl-morpholine-2,3-dione

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 80 percent / lithium tri(sec-butyl)borohydride; sodium hydroxide; hydrogen peroxide / tetrahydrofuran; H2O / 1 h / 10 °C 2: acetonitrile / 5 - 34 °C 3: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1: 80 percent / lithium tri(sec-butyl)borohydride; sodium hydroxide; hydrogen peroxide / tetrahydrofuran; H2O / 1 h / 10 °C 2: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 3: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 4: KO-t-Bu / 2-methyl-propan-2-ol; hexane / 16 h / 22 °C View Scheme
Multi-step reaction with 3 steps 1: 80 percent / lithium tri(sec-butyl)borohydride; sodium hydroxide; hydrogen peroxide / tetrahydrofuran; H2O / 1 h / 10 °C 2: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 3: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C View Scheme

: 104-63-2
N-Benzylethanolamine

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 76 percent / tetrahydrofuran; H2O / 21 h / Heating 2: acetonitrile / 5 - 34 °C 3: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1: 76 percent / tetrahydrofuran; H2O / 21 h / Heating 2: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 3: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 4: KO-t-Bu / 2-methyl-propan-2-ol; hexane / 16 h / 22 °C View Scheme
Multi-step reaction with 3 steps 1: 76 percent / tetrahydrofuran; H2O / 21 h / Heating 2: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 3: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C View Scheme

: 287930-73-8
4-benzyl-2-hydroxy-morpholin-3-one

: 287930-75-0
(2R,2αR)-4-benzyl-2-[1-[3,5-bis(trifluoromethyl)phenyl]]ethoxy-morpholin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: acetonitrile / 5 - 34 °C 2: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 2: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 3: KO-t-Bu / 2-methyl-propan-2-ol; hexane / 16 h / 22 °C View Scheme
Multi-step reaction with 2 steps 1: 91 percent / DBU / toluene; heptane / 18 h / 20 °C 2: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C View Scheme

Raw Materials

368-63-8

104-63-2

Downstream Products

171338-27-5

170729-80-3

171338-33-3

Total:96 Page 1 of 3 1 2 3 Next>>

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Specification

The (2R)-4-Benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one, with the CAS registry number 287930-75-0, is also known as 3-Morpholinone,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(phenylmethyl)-, (2R)-. This chemical's molecular formula is C₂₁H₁₉F₆NO₃ and molecular weight is 119.12. What's more, its systematic name is (2R)-4-Benzyl-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-morpholinone.

Physical properties of (2R)-4-Benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one are: (1)ACD/LogP: 4.087; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 751.43; (6)ACD/BCF (pH 7.4): 751.43; (7)ACD/KOC (pH 5.5): 3982.57; (8)ACD/KOC (pH 7.4): 3982.57; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 99.25 cm³; (15)Molar Volume: 324.891 cm³; (16)Polarizability: 39.346×10^-24cm³; (17)Surface Tension: 40.69 dyne/cm; (18)Density: 1.377 g/cm³; (19)Flash Point: 230.45 °C; (20)Enthalpy of Vaporization: 71.756 kJ/mol; (21)Boiling Point: 457.438 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[C@H](O[C@H]2OCCN(C2=O)Cc3ccccc3)C
(2)Std. InChI: InChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19-/m1/s1
(3)Std. InChIKey: KVPJNHLVRGUYGQ-BFUOFWGJSA-N