1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 121118
• Molecular Formular: C14H16F3NO3
• Molecular Mass: 303.2769496
• Monoisotopic Mass: 303.10822804
• SMILES: C1(C(=O)O)(Nc2cc(OC(F)(F)F)ccc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)21-11-6-4-5-10(9-11)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)
• InChIKey: QYTRYVMMDJCQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{[3-(trifluoromethoxy)phenyl]amino}cyclohexane-1-carboxylic acid
• Synonyms: 1-((3-(trifluoromethoxy)phenyl)amino)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162215471
• PubChem CID: 60178671

CALCULATED PROPERTIES

• Acid pKa: 2.6552107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8239655
• LogD (pH = 7.4): 1.2406809
• Log P: 3.799386
• Molar Refractivity: 66.4607 cm^3
• Polarizability: 26.0846 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true