3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide

• ChemBase ID: 61898
• Molecular Formular: C7H4F4N2O
• Molecular Mass: 208.1130728
• Monoisotopic Mass: 208.02597564
• SMILES: c1(ncc(C(F)(F)F)cc1F)C(=O)N
• Canonical SMILES: NC(=O)c1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H4F4N2O/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
• InChIKey: RENAIDXERMUVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
• Synonyms: 3-Fluoro-5-(trifluoromethyl)pyridine-2-carboxamide

Database IDs

• CAS Number: 852062-16-9
• MDL Number: MFCD16038708
• PubChem SID: 162027637
• PubChem CID: 66545196

CALCULATED PROPERTIES

• Acid pKa: 12.313527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0126145
• LogD (pH = 7.4): 1.0126191
• Log P: 1.0126144
• Molar Refractivity: 38.7976 cm^3
• Polarizability: 13.678526 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169 °C; 168-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%