2-amino-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 803026
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1c(c(nc(c1)C(F)(F)F)N)C=O
• Canonical SMILES: O=Cc1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)5-2-1-4(3-13)6(11)12-5/h1-3H,(H2,11,12)
• InChIKey: IEZQJSIDCDNANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-AMINO-6-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 890302-67-7

CALCULATED PROPERTIES

• Acid pKa: 19.484259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1471345
• LogD (pH = 7.4): 2.147304
• Log P: 2.1473062
• Molar Refractivity: 41.1007 cm^3
• Polarizability: 13.880792 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%