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

• ChemBase ID: 50003
• Molecular Formular: C12H8ClFN2O
• Molecular Mass: 250.6561232
• Monoisotopic Mass: 250.03091879
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H8ClFN2O/c13-11-10(2-1-7-15-11)12(17)16-9-5-3-8(14)4-6-9/h1-7H,(H,16,17)
• InChIKey: AZEXRMFJVLDPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01354415
• PubChem SID: 162054766
• PubChem CID: 5111523

CALCULATED PROPERTIES

• Acid pKa: 10.674792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8143783
• LogD (pH = 7.4): 2.814163
• Log P: 2.814382
• Molar Refractivity: 65.5171 cm^3
• Polarizability: 23.70694 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false