[3-(trifluoromethyl)cyclohexyl]methanamine

• ChemBase ID: 236011
• Molecular Formular: C8H14F3N
• Molecular Mass: 181.1986696
• Monoisotopic Mass: 181.10783411
• SMILES: C(C1CC(CN)CCC1)(F)(F)F
• Canonical SMILES: NCC1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C8H14F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h6-7H,1-5,12H2
• InChIKey: WCQDDUFZBFJYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)cyclohexyl]methanamine
• IUPAC Traditional name: [3-(trifluoromethyl)cyclohexyl]methanamine
• Synonyms: [3-(trifluoromethyl)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD04973003
• PubChem SID: 164291921
• PubChem CID: 54423793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9711423
• LogD (pH = 7.4): -0.5599531
• Log P: 2.0531378
• Molar Refractivity: 41.0703 cm^3
• Polarizability: 15.575362 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%