2-chloro-N-(2,4-difluorophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96156
• Molecular Formular: C13H6ClF5N2O
• Molecular Mass: 336.644556
• Monoisotopic Mass: 336.0088816
• SMILES: N(c1ccc(cc1F)F)C(=O)c1c(nccc1C(F)(F)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C13H6ClF5N2O/c14-11-10(7(3-4-20-11)13(17,18)19)12(22)21-9-2-1-6(15)5-8(9)16/h1-5H,(H,21,22)
• InChIKey: RKFUJIXWIIAMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-difluorophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2,4-difluorophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: N3-(2,4-Difluorophenyl)-2-chloro-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD00179700
• PubChem SID: 162082805
• PubChem CID: 2781051

CALCULATED PROPERTIES

• Acid pKa: 8.016819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8336785
• LogD (pH = 7.4): 3.746132
• Log P: 3.8349323
• Molar Refractivity: 71.7072 cm^3
• Polarizability: 24.968391 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant