(4,4-difluorocyclohexyl)methanamine hydrochloride

• ChemBase ID: 64705
• Molecular Formular: C7H14ClF2N
• Molecular Mass: 185.6425664
• Monoisotopic Mass: 185.07828357
• SMILES: C1CC(CCC1CN)(F)F.Cl
• Canonical SMILES: NCC1CCC(CC1)(F)F.Cl
• InChI: InChI=1S/C7H13F2N.ClH/c8-7(9)3-1-6(5-10)2-4-7;/h6H,1-5,10H2;1H
• InChIKey: HNJQCPHETXMWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-difluorocyclohexyl)methanamine hydrochloride
• IUPAC Traditional name: (4,4-difluorocyclohexyl)methanamine hydrochloride
• Synonyms: (4,4-Difluorocyclohexyl)methanamine hydrochloride

Database IDs

• CAS Number: 809273-65-2
• MDL Number: MFCD13189562
• PubChem SID: 162030444
• PubChem CID: 45158931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0486047
• LogD (pH = 7.4): -1.6375676
• Log P: 0.9756806
• Molar Refractivity: 36.2596 cm^3
• Polarizability: 13.897767 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%; 98%