1-cyclohexyl-2,2,2-trifluoroethan-1-amine hydrochloride

• ChemBase ID: 236281
• Molecular Formular: C8H15ClF3N
• Molecular Mass: 217.6596096
• Monoisotopic Mass: 217.08451183
• SMILES: C(C(C1CCCCC1)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)C1CCCCC1.Cl
• InChI: InChI=1S/C8H14F3N.ClH/c9-8(10,11)7(12)6-4-2-1-3-5-6;/h6-7H,1-5,12H2;1H
• InChIKey: CERGJGMILXAJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 1-cyclohexyl-2,2,2-trifluoroethanamine hydrochloride
• Synonyms: 1-cyclohexyl-2,2,2-trifluoroethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196558
• PubChem SID: 164292191
• PubChem CID: 66570545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1410427
• LogD (pH = 7.4): 2.496603
• Log P: 2.5036876
• Molar Refractivity: 40.7841 cm^3
• Polarizability: 15.575754 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.559

Product Information

• Purity: 95%