4-(3,5-difluorophenyl)benzoic acid

• ChemBase ID: 5389
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: Fc1cc(F)cc(c1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: VCEFNMHMLWBFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(3,5-difluorophenyl)benzoic acid
• Synonyms: 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

Database IDs

• PubChem SID: 99444224; 160968818
• PubChem CID: 5288193

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0504003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1023006
• LogD (pH = 7.4): 0.43400607
• Log P: 3.563458
• Molar Refractivity: 58.8832 cm^3
• Polarizability: 22.930126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.04
• Solubility (Water): 2.15e-02 g/l

DETAILS

DrugBank - DB07753

Drug information: experimental