4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 277036
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: C(C1(CCC(C(=O)O)CC1)N)(F)(F)F
• Canonical SMILES: OC(=O)C1CCC(CC1)(N)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)7(12)3-1-5(2-4-7)6(13)14/h5H,1-4,12H2,(H,13,14)
• InChIKey: PYOCUKAOJZKURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19382346
• PubChem SID: 164332946
• PubChem CID: 54594461

CALCULATED PROPERTIES

• Acid pKa: 3.869492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6791372
• LogD (pH = 7.4): -1.8651949
• Log P: -0.5956283
• Molar Refractivity: 42.5126 cm^3
• Polarizability: 16.353186 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.727

Product Information

• Purity: 95%