3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine

• ChemBase ID: 257817
• Molecular Formular: C14H21F6N
• Molecular Mass: 317.3136592
• Monoisotopic Mass: 317.157819
• SMILES: C(C1CC(NC2CC(C(F)(F)F)CCC2)CCC1)(F)(F)F
• Canonical SMILES: FC(C1CCCC(C1)NC1CCCC(C1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H21F6N/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20/h9-12,21H,1-8H2
• InChIKey: CWLMKZQZGZWEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
• IUPAC Traditional name: 3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
• Synonyms: N,N-bis[3-(trifluoromethyl)cyclohexyl]amine

Database IDs

• MDL Number: MFCD11505553
• PubChem SID: 164313727
• PubChem CID: 43810724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.294026
• LogD (pH = 7.4): 1.4135473
• Log P: 4.5342894
• Molar Refractivity: 67.5348 cm^3
• Polarizability: 25.369278 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%