3,3-bis(trifluoromethyl)pyrrolidine hydrochloride

• ChemBase ID: 276266
• Molecular Formular: C6H8ClF6N
• Molecular Mass: 243.5778392
• Monoisotopic Mass: 243.02494626
• SMILES: C1(C(F)(F)F)(C(F)(F)F)CNCC1.Cl
• Canonical SMILES: FC(C1(CNCC1)C(F)(F)F)(F)F.Cl
• InChI: InChI=1S/C6H7F6N.ClH/c7-5(8,9)4(6(10,11)12)1-2-13-3-4;/h13H,1-3H2;1H
• InChIKey: IOELUPWFNZWTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382107
• PubChem SID: 164332176
• PubChem CID: 54594089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4426666
• LogD (pH = 7.4): -0.16516301
• Log P: 1.6847469
• Molar Refractivity: 32.9691 cm^3
• Polarizability: 12.048959 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%