3,5-bis(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 254772
• Molecular Formular: C8H11F6N
• Molecular Mass: 235.1700592
• Monoisotopic Mass: 235.07956868
• SMILES: C(C1CC(C(F)(F)F)CC(C1)N)(F)(F)F
• Canonical SMILES: NC1CC(CC(C1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H11F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h4-6H,1-3,15H2
• InChIKey: HLLGJXAKKIPKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)cyclohexan-1-amine
• Synonyms: 3,5-bis(trifluoromethyl)cyclohexanamine

Database IDs

• MDL Number: MFCD09040758
• PubChem SID: 164310682
• PubChem CID: 16228797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.72506946
• LogD (pH = 7.4): -0.42283866
• Log P: 2.3024385
• Molar Refractivity: 41.746 cm^3
• Polarizability: 15.47041 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%