2-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzamide

• ChemBase ID: 95811
• Molecular Formular: C12H7Cl2FN2O
• Molecular Mass: 285.1011832
• Monoisotopic Mass: 283.99194643
• SMILES: N(c1cccnc1Cl)C(=O)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C12H7Cl2FN2O/c13-9-6-7(15)3-4-8(9)12(18)17-10-2-1-5-16-11(10)14/h1-6H,(H,17,18)
• InChIKey: ZTFAIODYRNJODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzamide
• IUPAC Traditional name: 2-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzamide
• Synonyms: N1-(2-chloro-3-pyridyl)-2-chloro-4-fluorobenzamide

Database IDs

• MDL Number: MFCD00206498
• PubChem SID: 162082460
• PubChem CID: 2780442

CALCULATED PROPERTIES

• Acid pKa: 9.562075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4183843
• LogD (pH = 7.4): 3.4155946
• Log P: 3.4184268
• Molar Refractivity: 70.3219 cm^3
• Polarizability: 25.662985 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true