3,3-difluorocyclohexan-1-amine hydrochloride

• ChemBase ID: 240619
• Molecular Formular: C6H12ClF2N
• Molecular Mass: 171.6159864
• Monoisotopic Mass: 171.06263351
• SMILES: C1(CC(N)CCC1)(F)F.Cl
• Canonical SMILES: NC1CCCC(C1)(F)F.Cl
• InChI: InChI=1S/C6H11F2N.ClH/c7-6(8)3-1-2-5(9)4-6;/h5H,1-4,9H2;1H
• InChIKey: CYAZLMHIPJPQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluorocyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 3,3-difluorocyclohexan-1-amine hydrochloride
• Synonyms: 3,3-difluorocyclohexan-1-amine hydrochloride; 3,3-Difluorocyclohexanamine hydrochloride

Database IDs

• CAS Number: 921602-77-9
• MDL Number: MFCD11878025
• PubChem SID: 164296529
• PubChem CID: 71711147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9984536
• LogD (pH = 7.4): -1.6210603
• Log P: 1.0269186
• Molar Refractivity: 30.9612 cm^3
• Polarizability: 12.086805 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%; 95+%