2,6-dichloro-N-(4-chlorophenyl)-5-fluoropyridine-3-carboxamide

• ChemBase ID: 96743
• Molecular Formular: C12H6Cl3FN2O
• Molecular Mass: 319.5462432
• Monoisotopic Mass: 317.95297408
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Nc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C12H6Cl3FN2O/c13-6-1-3-7(4-2-6)17-12(19)8-5-9(16)11(15)18-10(8)14/h1-5H,(H,17,19)
• InChIKey: OJACDXTWGSRXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(4-chlorophenyl)-5-fluoropyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(4-chlorophenyl)-5-fluoropyridine-3-carboxamide
• Synonyms: N-(4-Chlorophenyl)-2,6-dichloro-5-fluoronicotinamide

Database IDs

• MDL Number: MFCD01765453
• PubChem SID: 162083392
• PubChem CID: 2782021

CALCULATED PROPERTIES

• Acid pKa: 10.633273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2426453
• LogD (pH = 7.4): 4.2424073
• Log P: 4.2426486
• Molar Refractivity: 76.188 cm^3
• Polarizability: 27.69236 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C

Safety Information

• Storage Warning: Harmful