Basic information
- Name:
Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride (1:1), (2R,3S)-
- Superlist Name:
- (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride
- CAS No.:
171482-05-6
- Molecular Structure:
![Molecular Structure of 171482-05-6 (Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride (1:1), (2R,3S)-)](http://www.lookchem.com/300w/2010/0629/171482-05-6.jpg)
- Formula:
- C20H18F7NO2.HCl
- Molecular Weight:
- 473.82
- 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]]-;
- Boiling Point:
- 387.9 °C at 760 mmHg
- Flash Point:
- 188.4 °C
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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.
The other characteristics of Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride (1:1), (2R,3S)- can be summarized as: (1)ACD/LogP: 4.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 52; (6)ACD/BCF (pH 7.4): 1075; (7)ACD/KOC (pH 5.5): 231; (8)ACD/KOC (pH 7.4): 4734; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.7 Å2; (13)Flash Point: 188.4 °C; (14)Enthalpy of Vaporization: 63.7 kJ/mol; (15)Boiling Point: 387.9 °C at 760 mmHg; (16)Vapour Pressure: 3.2E-06 mmHg at 25 °C.
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