1-[6-(4-fluorophenyl)-2-methylpyridin-3-yl]ethan-1-one

• ChemBase ID: 97252
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: n1c(c(ccc1c1ccc(cc1)F)C(=O)C)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)C)C(=O)C
• InChI: InChI=1S/C14H12FNO/c1-9-13(10(2)17)7-8-14(16-9)11-3-5-12(15)6-4-11/h3-8H,1-2H3
• InChIKey: LGYTXAVKLVORTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-fluorophenyl)-2-methylpyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(4-fluorophenyl)-2-methylpyridin-3-yl]ethanone
• Synonyms: 1-[6-(4-Fluorophenyl)-2-methylpyridin-3-yl]ethanone

Database IDs

• MDL Number: MFCD08059534
• PubChem SID: 162083863
• PubChem CID: 26985825

CALCULATED PROPERTIES

• Acid pKa: 15.817874
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5991416
• LogD (pH = 7.4): 2.6200948
• Log P: 2.6203687
• Molar Refractivity: 63.876 cm^3
• Polarizability: 25.530718 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant