2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 96732
• Molecular Formular: C13H8ClF3N2O
• Molecular Mass: 300.6636296
• Monoisotopic Mass: 300.02772523
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O/c14-11-6-8(4-5-18-11)12(20)19-10-3-1-2-9(7-10)13(15,16)17/h1-7H,(H,19,20)
• InChIKey: HUOKTLKJCQQGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• Synonyms: N4-[3-(trifluoromethyl)phenyl]-2-chloroisonicotinamide

Database IDs

• MDL Number: MFCD00278150
• PubChem SID: 162083381
• PubChem CID: 2781995

CALCULATED PROPERTIES

• Acid pKa: 10.985766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5495272
• LogD (pH = 7.4): 3.5494215
• Log P: 3.5495286
• Molar Refractivity: 71.2744 cm^3
• Polarizability: 25.191809 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true