2,6-dichloro-5-fluoro-N-phenylpyridine-3-carboxamide

• ChemBase ID: 96742
• Molecular Formular: C12H7Cl2FN2O
• Molecular Mass: 285.1011832
• Monoisotopic Mass: 283.99194643
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Nc1ccccc1)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Nc1ccccc1
• InChI: InChI=1S/C12H7Cl2FN2O/c13-10-8(6-9(15)11(14)17-10)12(18)16-7-4-2-1-3-5-7/h1-6H,(H,16,18)
• InChIKey: HOOJJZAKBSAVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoro-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-5-fluoro-N-phenylpyridine-3-carboxamide
• Synonyms: 2,6-dichloro-5-fluoro-N-phenylnicotinamide

Database IDs

• MDL Number: MFCD01765452
• PubChem SID: 162083391
• PubChem CID: 737290

CALCULATED PROPERTIES

• Acid pKa: 11.056107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6386027
• LogD (pH = 7.4): 3.6385128
• Log P: 3.638604
• Molar Refractivity: 71.3832 cm^3
• Polarizability: 25.740864 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true