2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 96744
• Molecular Formular: C13H6Cl2F4N2O
• Molecular Mass: 353.0991528
• Monoisotopic Mass: 351.97933106
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Nc1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H6Cl2F4N2O/c14-10-8(5-9(16)11(15)21-10)12(22)20-7-3-1-2-6(4-7)13(17,18)19/h1-5H,(H,20,22)
• InChIKey: XZBMORMRCSKHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• Synonyms: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]nicotinamide

Database IDs

• MDL Number: MFCD01765454
• PubChem SID: 162083393
• PubChem CID: 2782023

CALCULATED PROPERTIES

• Acid pKa: 10.3088045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.516446
• LogD (pH = 7.4): 4.5159435
• Log P: 4.5164523
• Molar Refractivity: 77.3569 cm^3
• Polarizability: 27.150028 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true