6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 10084
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1cc(ncc1C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
• InChIKey: RIKJKWNZUSPCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 6-(trifluoromethyl)pyridine-3-carboxamide; 6-(Trifluoromethyl)nicotinamide; 6-(Trifluoromethyl)nicotinamide 99%

Database IDs

• CAS Number: 158062-71-6; 386715-35-1
• MDL Number: MFCD01862646
• PubChem SID: 160973391
• PubChem CID: 2777545

CALCULATED PROPERTIES

• Acid pKa: 13.209723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8699114
• LogD (pH = 7.4): 0.8699131
• Log P: 0.8699125
• Molar Refractivity: 38.5812 cm^3
• Polarizability: 13.710991 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C; 187 - 189°C
• Flash Point: >110°C
• Hydrophobicity(logP): 0.762

Safety Information

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

Product Information

• Purity: >95%; 95%