1-[(4-chlorophenyl)amino]cyclohexane-1-carboxylic acid

• ChemBase ID: 120744
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C1(C(=O)O)(Nc2ccc(Cl)cc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO2/c14-10-4-6-11(7-5-10)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)
• InChIKey: SKCWLQLTAYBHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)amino]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: 1-((4-chlorophenyl)amino)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162215097
• PubChem CID: 2757754

CALCULATED PROPERTIES

• Acid pKa: 2.6868052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0365672
• LogD (pH = 7.4): 0.4755186
• Log P: 2.804468
• Molar Refractivity: 68.1952 cm^3
• Polarizability: 26.014778 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true