2-chloro-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide

• ChemBase ID: 95883
• Molecular Formular: C12H7Cl2FN2O
• Molecular Mass: 285.1011832
• Monoisotopic Mass: 283.99194643
• SMILES: N(c1cc(c(cc1)F)Cl)C(=O)c1cccnc1Cl
• Canonical SMILES: Clc1cc(ccc1F)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H7Cl2FN2O/c13-9-6-7(3-4-10(9)15)17-12(18)8-2-1-5-16-11(8)14/h1-6H,(H,17,18)
• InChIKey: FBFUAFUFKUBHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(3-chloro-4-fluorophenyl)nicotinamide

Database IDs

• MDL Number: MFCD02089755
• PubChem SID: 162082532
• PubChem CID: 2780578

CALCULATED PROPERTIES

• Acid pKa: 10.071773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4184146
• LogD (pH = 7.4): 3.417549
• Log P: 3.4184268
• Molar Refractivity: 70.3219 cm^3
• Polarizability: 25.67457 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true