(3R,4S)-3,4-bis(trifluoromethyl)pyrrolidine hydrochloride

• ChemBase ID: 237510
• Molecular Formular: C6H8ClF6N
• Molecular Mass: 243.5778392
• Monoisotopic Mass: 243.02494626
• SMILES: [C@H]1([C@H](C(F)(F)F)CNC1)C(F)(F)F.Cl
• Canonical SMILES: FC([C@@H]1CNC[C@@H]1C(F)(F)F)(F)F.Cl
• InChI: InChI=1S/C6H7F6N.ClH/c7-5(8,9)3-1-13-2-4(3)6(10,11)12;/h3-4,13H,1-2H2;1H/t3-,4+
• InChIKey: SOOPIVTVDYROKZ-HKTIBRIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-bis(trifluoromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: (3R,4S)-3,4-bis(trifluoromethyl)pyrrolidine hydrochloride
• Synonyms: (3R,4S)-3,4-bis(trifluoromethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22369967
• PubChem SID: 164293420
• PubChem CID: 71732487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8313259
• LogD (pH = 7.4): -0.65361464
• Log P: 1.4512945
• Molar Refractivity: 32.7394 cm^3
• Polarizability: 12.048649 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%