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171482-05-6

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Basic Information
CAS No.: 171482-05-6
Name: (2R,3S)-2-{(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY}-3-(4-FLUOROPHENYL)MORPHOLINE HYDROCHLORIDE
Article Data: 11
Molecular Structure:
Molecular Structure of 171482-05-6 ((2R,3S)-2-{(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY}-3-(4-FLUOROPHENYL)MORPHOLINE HYDROCHLORIDE)
Formula: C20H18F7NO2.HCl
Molecular Weight: 473.818
Synonyms: Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride, (2R,3S)- (9CI);Morpholine,2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride, [2R-[2a(R*),3a]]-;(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride;
EINECS: 691-262-0
Boiling Point: 387.9 °C at 760 mmHg
Flash Point: 188.4 °C
PSA: 30.49000
LogP: 6.75890
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Specification

The systematic name of Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride (1:1), (2R,3S)- is (2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine hydrochloride (1:1). With the CAS registry number 171482-05-6, it is also named as Morpholine,2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride, [2R-[2a(R*),3a]]-. In addition, its molecular formula is C20H18F7NO2.HCl and molecular weight is 473.82.

Physical properties about Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride (1:1), (2R,3S)- are: (1)ACD/LogP: 5.252; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 210.26; (6)ACD/BCF (pH 7.4): 4310.86; (7)ACD/KOC (pH 5.5): 624.09; (8)ACD/KOC (pH 7.4): 12795.16; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 94.363 cm3; (14)Molar Volume: 318.187 cm3; (15)Polarizability: 37.408 10-24cm3; (16)Surface Tension: 36.5830001831055 dyne/cm; (17)Density: 1.375 g/cm3; (18)Flash Point: 188.369 °C; (19)Enthalpy of Vaporization: 63.698 kJ/mol; (20)Boiling Point: 387.856 °C at 760 mmHg

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[C@H](O[C@H]3OCCN[C@H]3c2ccc(F)cc2)C
(2)InChI: InChI=1/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
(3)InChIKey: DWCCMKXSGCKMJF-YNXGUESPBT
(4)Std. InChI: InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
(5)Std. InChIKey: DWCCMKXSGCKMJF-YNXGUESPSA-N