4-(2,6-difluorophenyl)benzoic acid

• ChemBase ID: 4589
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: O=C(O)c1ccc(cc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: CWWIIKLXUPZDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-difluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(2,6-difluorophenyl)benzoic acid
• Synonyms: 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

Database IDs

• PubChem SID: 160968021; 99443406
• PubChem CID: 5327159

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9189987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9760696
• LogD (pH = 7.4): 0.3597858
• Log P: 3.563458
• Molar Refractivity: 58.8832 cm^3
• Polarizability: 22.937984 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -3.91
• Solubility (Water): 2.88e-02 g/l

DETAILS

DrugBank - DB06935

Drug information: experimental