(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

• ChemBase ID: 289463
• Molecular Formular: C20H19ClF7NO2
• Molecular Mass: 473.8121824
• Monoisotopic Mass: 473.09925407
• SMILES: Fc1ccc([C@@H]2NCCO[C@@H]2O[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1NCCO[C@@H]1O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.Cl
• 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
• InChIKey: DWCCMKXSGCKMJF-YNXGUESPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride
• IUPAC Traditional name: (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride
• Synonyms: (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride

Database IDs

• CAS Number: 171482-05-6
• MDL Number: MFCD13183776
• PubChem SID: 180674994
• PubChem CID: 10116311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.221725
• LogD (pH = 7.4): 5.5562763
• Log P: 5.6912107
• Molar Refractivity: 95.027 cm^3
• Polarizability: 35.299953 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%