2-chloro-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 66036
• Molecular Formular: C7H4ClF3N2O
• Molecular Mass: 224.5676696
• Monoisotopic Mass: 223.9964251
• SMILES: c1(c(C(F)(F)F)ccnc1Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O/c8-5-4(6(12)14)3(1-2-13-5)7(9,10)11/h1-2H,(H2,12,14)
• InChIKey: MHZFYGMDUWFDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-4-(trifluoromethyl)nicotinamide; 2-Chloro-4-(trifluoromethyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD04039215
• PubChem SID: 162031775
• PubChem CID: 2782646

CALCULATED PROPERTIES

• Acid pKa: 11.469327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3082837
• LogD (pH = 7.4): 1.3083171
• Log P: 1.308284
• Molar Refractivity: 44.8193 cm^3
• Polarizability: 15.79106 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%