5-(4-fluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 813629
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: n1cc(cc(c1)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C12H8FNO/c13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11/h1-8H
• InChIKey: LGBCBWOHFSIXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(4-fluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(4-FLUOROPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 381684-96-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2540655
• LogD (pH = 7.4): 2.2579532
• Log P: 2.258003
• Molar Refractivity: 55.8377 cm^3
• Polarizability: 21.919529 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%