2-(2-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 97016
• Molecular Formular: C14H9FN2O2
• Molecular Mass: 256.2318632
• Monoisotopic Mass: 256.06480576
• SMILES: [nH]1c2ccc(cc2nc1c1ccccc1F)C(=O)O
• Canonical SMILES: Fc1ccccc1c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9FN2O2/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
• InChIKey: RYTPCVUDWQJAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(2-Fluorophenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• PubChem SID: 162104348
• PubChem CID: 26985693

CALCULATED PROPERTIES

• Acid pKa: 3.2294753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3786253
• LogD (pH = 7.4): -0.17489186
• Log P: 2.4733095
• Molar Refractivity: 77.5427 cm^3
• Polarizability: 26.8921 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant