2-amino-4,6-bis(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 45168
• Molecular Formular: C8H5F6N3O
• Molecular Mass: 273.1352192
• Monoisotopic Mass: 273.03368112
• SMILES: c1(c(C(F)(F)F)cc(nc1N)C(F)(F)F)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6N3O/c9-7(10,11)2-1-3(8(12,13)14)17-5(15)4(2)6(16)18/h1H,(H2,15,17)(H2,16,18)
• InChIKey: UWZWJQLLUWGYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-bis(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-4,6-bis(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-amino-4,6-bis(trifluoromethyl)pyridine-3-carboxamide; 2-Amino-4,6-bis(trifluoromethyl)nicotinamide

Database IDs

• CAS Number: 45695-56-5
• MDL Number: MFCD13193070
• PubChem SID: 162049931
• PubChem CID: 13148076

CALCULATED PROPERTIES

• Acid pKa: 12.88036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1632438
• LogD (pH = 7.4): 2.1632931
• Log P: 2.1632926
• Molar Refractivity: 49.5688 cm^3
• Polarizability: 16.659824 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C
• Hydrophobicity(logP): 0.835

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%