CAS No.57415-36-8,N-(2-pyridylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57415-36-8
Name:	N-(2-pyridylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

Formula:	C₁₇H₁₄F₆N₂O₃
Molecular Weight:	408.3
Synonyms:	N-(2-Pyridylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;N-(Pyridin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;
EINECS:	260-729-7
Density:	1.372 g/cm³
Melting Point:	99-101°C
Boiling Point:	441.1 °C at 760 mmHg
Flash Point:	220.6 °C
PSA:	60.45000
LogP:	4.28470

Synthetic route

: 3731-51-9
(2-aminomethylpyridine)

: 389082-83-1
2,5-bis(2,2,2-trifluoroethoxy)-α,α-dibromo-α-chloroacetophenone

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

Conditions

Conditions	Yield
In hexane; toluene	93.4%

: 3731-51-9
(2-aminomethylpyridine)

: 50778-59-1
2,5-bis(2,2,2-trifluoroethoxy)benzoic acid chloride

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

Conditions

Conditions	Yield
With triethylamine In water; benzene

: 3731-51-9
(2-aminomethylpyridine)

: C14H12F6O6

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

Conditions

Conditions	Yield
In ethyl acetate at 15 - 25℃; for 1h;

: 3731-51-9
(2-aminomethylpyridine)

: 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

Conditions

Conditions	Yield
Stage #1: 2,5-di-(2,2,2-trifluoroethoxy)benzoic acid With pivaloyl chloride; triethylamine In dichloromethane; N,N-dimethyl acetamide at -30 - -20℃; Stage #2: 2-(Aminomethyl)pyridine In dichloromethane; N,N-dimethyl acetamide at -20℃; for 2h; Stage #3: With sodium carbonate In dichloromethane; N,N-dimethyl acetamide; water Product distribution / selectivity;
Stage #1: 2,5-di-(2,2,2-trifluoroethoxy)benzoic acid With chloroformic acid ethyl ester; triethylamine In dichloromethane; N,N-dimethyl acetamide at -30 - -20℃; Stage #2: 2-(Aminomethyl)pyridine In dichloromethane; N,N-dimethyl acetamide at -20℃; for 2h; Stage #3: With sodium carbonate In dichloromethane; N,N-dimethyl acetamide; water Product distribution / selectivity;
Stage #1: 2,5-di-(2,2,2-trifluoroethoxy)benzoic acid With pivaloyl chloride; triethylamine In dichloromethane; N,N-dimethyl-formamide at -30 - -20℃; Stage #2: 2-(Aminomethyl)pyridine In dichloromethane; N,N-dimethyl acetamide at -20℃; for 2h; Stage #3: With sodium carbonate In dichloromethane; water; N,N-dimethyl-formamide Product distribution / selectivity;
Stage #1: 2,5-di-(2,2,2-trifluoroethoxy)benzoic acid With 4-methyl-morpholine; pivaloyl chloride In dichloromethane; N,N-dimethyl acetamide at -30 - -20℃; Stage #2: 2-(Aminomethyl)pyridine In dichloromethane; N,N-dimethyl acetamide at -20℃; for 2h; Stage #3: With sodium carbonate In dichloromethane; N,N-dimethyl acetamide; water Product distribution / selectivity;

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

: 54143-56-5
flecainide acetate

Conditions

Conditions	Yield
Pt-C In acetic acid	89%

: 57415-36-8
2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide

: 64-19-7
acetic acid

: 54143-56-5
flecainide acetate

Conditions

Conditions	Yield
Stage #1: 2,5-bis(2,2,2-trifluoroethoxy)-N-(pyridin-2-ylmethyl)-benzamide With hydrogen; acetic acid; palladium 10% on activated carbon; platinum on carbon at 69 - 72℃; under 2925.29 - 4425.44 Torr; for 5h; Stage #2: With sodium hydroxide In water pH=13 - 14; Stage #3: acetic acid In ethyl acetate at 31℃;	86%

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Specification

The Benzamide,N-(2-pyridinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-, with the CAS registry number 57415-36-8, is also known as N-(2-Pyridylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide. Its EINECS number is 260-729-7. This chemical's molecular formula is C₁₇H₁₄F₆N₂O₃ and molecular weight is 408.30. What's more, its systematic name is N-(pyridin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide.

Physical properties of Benzamide,N-(2-pyridinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 84.96; (6)ACD/BCF (pH 7.4): 91.34; (7)ACD/KOC (pH 5.5): 819.36; (8)ACD/KOC (pH 7.4): 880.9; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 51.66 Å²; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 85.99 cm³; (15)Molar Volume: 297.5 cm³; (16)Polarizability: 34.08×10^-24cm³; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.372 g/cm³; (19)Flash Point: 220.6 °C; (20)Enthalpy of Vaporization: 69.83 kJ/mol; (21)Boiling Point: 441.1 °C at 760 mmHg; (22)Vapour Pressure: 5.6E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)COc2cc(C(=O)NCc1ncccc1)c(OCC(F)(F)F)cc2
(2)Std. InChI: InChI=1S/C17H14F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h1-7H,8-10H2,(H,25,26)
(3)Std. InChIKey: YCKWLOJVFNPJAW-UHFFFAOYSA-N