1-[2-(4-fluorophenyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 812866
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: n1c(c(ccc1)C(=O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncccc1C(=O)C
• InChI: InChI=1S/C13H10FNO/c1-9(16)12-3-2-8-15-13(12)10-4-6-11(14)7-5-10/h2-8H,1H3
• InChIKey: HAZXYMHTMRXXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyridin-3-yl]ethanone
• Synonyms: 3-ACETYL-2-(4-FLUOROPHENYL)-PYRIDINE

Database IDs

• CAS Number: 280573-47-9

CALCULATED PROPERTIES

• Acid pKa: 15.48663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.484188
• LogD (pH = 7.4): 2.4889376
• Log P: 2.4889984
• Molar Refractivity: 59.2845 cm^3
• Polarizability: 23.767153 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%