2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 269019
• Molecular Formular: C8H8F3N3O
• Molecular Mass: 219.1638296
• Monoisotopic Mass: 219.06194655
• SMILES: c1(c(C(F)(F)F)cc(nc1N)C)C(=O)N
• Canonical SMILES: Cc1nc(N)c(c(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H8F3N3O/c1-3-2-4(8(9,10)11)5(7(13)15)6(12)14-3/h2H,1H3,(H2,12,14)(H2,13,15)
• InChIKey: XUJCWZXLWVSFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD16817471
• PubChem SID: 164324929
• PubChem CID: 12691493

CALCULATED PROPERTIES

• Acid pKa: 13.365767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44058752
• LogD (pH = 7.4): 1.0149198
• Log P: 1.0309639
• Molar Refractivity: 48.5586 cm^3
• Polarizability: 16.594084 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.408

Product Information

• Purity: 95%