1-(trifluoromethyl)cyclohexan-1-amine hydrochloride

• ChemBase ID: 273854
• Molecular Formular: C7H13ClF3N
• Molecular Mass: 203.6330296
• Monoisotopic Mass: 203.06886176
• SMILES: C(C1(N)CCCCC1)(F)(F)F.Cl
• Canonical SMILES: FC(C1(N)CCCCC1)(F)F.Cl
• InChI: InChI=1S/C7H12F3N.ClH/c8-7(9,10)6(11)4-2-1-3-5-6;/h1-5,11H2;1H
• InChIKey: CWZOFOVKHCPUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1-(trifluoromethyl)cyclohexan-1-amine hydrochloride
• Synonyms: 1-(trifluoromethyl)cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19442669
• PubChem SID: 164329764
• PubChem CID: 54592947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.554137
• LogD (pH = 7.4): 2.0410464
• Log P: 2.0526767
• Molar Refractivity: 36.2727 cm^3
• Polarizability: 13.781485 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%