3-amino-5-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 803062
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: n1cc(c(c(c1)C(F)(F)F)C=O)N
• Canonical SMILES: O=Cc1c(N)cncc1C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-12-2-6(11)4(5)3-13/h1-3H,11H2
• InChIKey: PAEFBZHFDMNHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 3-AMINO-5-TRIFLUOROMETHYL-PYRIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1664248
• LogD (pH = 7.4): 1.166991
• Log P: 1.1669983
• Molar Refractivity: 41.1592 cm^3
• Polarizability: 13.879242 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%