5-(trifluoromethyl)pyridine-2-carboxamide

• ChemBase ID: 292318
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: O=C(N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)4-1-2-5(6(11)13)12-3-4/h1-3H,(H2,11,13)
• InChIKey: JUNJVRHWOHOSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-carboxamide
• Synonyms: 5-(Trifluoromethyl)picolinamide

Database IDs

• CAS Number: 22245-86-9
• PubChem SID: 180677849
• PubChem CID: 4277056

CALCULATED PROPERTIES

• Acid pKa: 13.90885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.869911
• LogD (pH = 7.4): 0.86991256
• Log P: 0.8699125
• Molar Refractivity: 38.5812 cm^3
• Polarizability: 13.71215 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%