5-amino-2-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 803040
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: n1c(cc(c(c1)N)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cc(ncc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6-1-4(3-13)5(11)2-12-6/h1-3H,11H2
• InChIKey: ADZNBPVPSRDPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 5-amino-2-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 5-AMINO-2-TRIFLUOROMETHYL-PYRIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944900-36-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5528474
• LogD (pH = 7.4): 1.5528486
• Log P: 1.5528486
• Molar Refractivity: 40.7872 cm^3
• Polarizability: 13.881312 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%