2,2-difluorocyclohexan-1-amine hydrochloride

• ChemBase ID: 236839
• Molecular Formular: C6H12ClF2N
• Molecular Mass: 171.6159864
• Monoisotopic Mass: 171.06263351
• SMILES: C1(C(N)CCCC1)(F)F.Cl
• Canonical SMILES: NC1CCCCC1(F)F.Cl
• InChI: InChI=1S/C6H11F2N.ClH/c7-6(8)4-2-1-3-5(6)9;/h5H,1-4,9H2;1H
• InChIKey: INIHWKPDAPMHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluorocyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-difluorocyclohexan-1-amine hydrochloride
• Synonyms: 2,2-difluorocyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11878024
• PubChem SID: 164292749
• PubChem CID: 66791418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1178653
• LogD (pH = 7.4): 0.5753999
• Log P: 1.2011843
• Molar Refractivity: 31.1104 cm^3
• Polarizability: 12.0871 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%