N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]formamide

• ChemBase ID: 95435
• Molecular Formular: C7H4ClF3N2O
• Molecular Mass: 224.5676696
• Monoisotopic Mass: 223.9964251
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NC=O
• Canonical SMILES: O=CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O/c8-5-1-4(7(9,10)11)2-12-6(5)13-3-14/h1-3H,(H,12,13,14)
• InChIKey: VSCDUYMXABRVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]formamide
• IUPAC Traditional name: N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]formamide
• Synonyms: N-[3-chloro-5-(trifluoromethyl)-2-pyridyl]formamide

Database IDs

• MDL Number: MFCD00209446
• PubChem SID: 162082084
• PubChem CID: 607249

CALCULATED PROPERTIES

• Acid pKa: 11.869414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.020905
• LogD (pH = 7.4): 2.0209212
• Log P: 2.0209358
• Molar Refractivity: 45.3656 cm^3
• Polarizability: 15.920064 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true