4-(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 53684
• Molecular Formular: C7H12F3N
• Molecular Mass: 167.1720896
• Monoisotopic Mass: 167.09218405
• SMILES: NC1CCC(CC1)C(F)(F)F
• Canonical SMILES: NC1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C7H12F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6H,1-4,11H2
• InChIKey: YCBWLMWEQURJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: 4-(trifluoromethyl)cyclohexan-1-amine
• Synonyms: 4-(Trifluoromethyl)cyclohexylamine; 4-(trifluoromethyl)cyclohexanamine

Database IDs

• CAS Number: 58665-70-6
• MDL Number: MFCD09040573
• PubChem SID: 162058447
• PubChem CID: 13714353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2898161
• LogD (pH = 7.4): -1.0046172
• Log P: 1.7381251
• Molar Refractivity: 36.3395 cm^3
• Polarizability: 13.781016 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%