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

• ChemBase ID: 802774
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: n1c(c(ccc1C(F)(F)F)N)C=O
• Canonical SMILES: O=Cc1nc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6-2-1-4(11)5(3-13)12-6/h1-3H,11H2
• InChIKey: VCYZKGOEBIFFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2273886
• LogD (pH = 7.4): 2.2273917
• Log P: 2.2273917
• Molar Refractivity: 40.402 cm^3
• Polarizability: 13.885098 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%