2-(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 253737
• Molecular Formular: C7H12F3N
• Molecular Mass: 167.1720896
• Monoisotopic Mass: 167.09218405
• SMILES: C(C1C(N)CCCC1)(F)(F)F
• Canonical SMILES: NC1CCCCC1C(F)(F)F
• InChI: InChI=1S/C7H12F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h5-6H,1-4,11H2
• InChIKey: KHKJUJGNSSJMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: 2-(trifluoromethyl)cyclohexan-1-amine
• Synonyms: 2-(trifluoromethyl)cyclohexanamine

Database IDs

• CAS Number: 58665-69-3
• MDL Number: MFCD09040726
• PubChem SID: 164309647
• PubChem CID: 16228772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4737022
• LogD (pH = 7.4): -0.95042765
• Log P: 1.7259299
• Molar Refractivity: 36.1855 cm^3
• Polarizability: 13.781034 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%