6-(3,5-difluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812166
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: n1cc(ccc1c1cc(cc(c1)F)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H7F2NO/c13-10-3-9(4-11(14)5-10)12-2-1-8(7-16)6-15-12/h1-7H
• InChIKey: FUTZKWZSLBADAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-difluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(3,5-difluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(3,5-DIFLUORO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 898404-56-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7851877
• LogD (pH = 7.4): 2.7865381
• Log P: 2.7865553
• Molar Refractivity: 55.6821 cm^3
• Polarizability: 21.59959 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%