5-(2,5-difluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811588
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: n1cc(cc(c1)c1c(ccc(c1)F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cc(F)ccc1F
• InChI: InChI=1S/C12H7F2NO/c13-10-1-2-12(14)11(4-10)9-3-8(7-16)5-15-6-9/h1-7H
• InChIKey: WXTLXIBDHMPWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-difluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(2,5-difluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(2,5-DIFLUOROPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-84-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3982847
• LogD (pH = 7.4): 2.4006743
• Log P: 2.4007049
• Molar Refractivity: 56.0541 cm^3
• Polarizability: 21.602257 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%