(1S,3S)-3-(trifluoromethyl)cyclohexan-1-amine

• ChemBase ID: 277801
• Molecular Formular: C7H12F3N
• Molecular Mass: 167.1720896
• Monoisotopic Mass: 167.09218405
• SMILES: C([C@@H]1C[C@@H](N)CCC1)(F)(F)F
• Canonical SMILES: N[C@H]1CCC[C@@H](C1)C(F)(F)F
• InChI: InChI=1S/C7H12F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h5-6H,1-4,11H2/t5-,6-/m0/s1
• InChIKey: FFCACAFKNHPVNI-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-3-(trifluoromethyl)cyclohexan-1-amine
• IUPAC Traditional name: (1S,3S)-3-(trifluoromethyl)cyclohexan-1-amine
• Synonyms: (1S,3S)-3-(trifluoromethyl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD19686542
• PubChem SID: 164333711
• PubChem CID: 40799877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2896096
• LogD (pH = 7.4): -0.9962052
• Log P: 1.7381251
• Molar Refractivity: 36.3395 cm^3
• Polarizability: 13.781017 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%