3-(4-fluorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 96016
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: n1cc(ccc1)C(=O)/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1cccnc1
• InChI: InChI=1S/C14H10FNO/c15-13-6-3-11(4-7-13)5-8-14(17)12-2-1-9-16-10-12/h1-10H
• InChIKey: KXDCGTMKWLNPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 3-(4-fluorophenyl)-1-(3-pyridyl)-2-propen-1-one

Database IDs

• MDL Number: MFCD00837934
• PubChem SID: 162082665
• PubChem CID: 5709301

CALCULATED PROPERTIES

• Acid pKa: 16.403248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8082128
• LogD (pH = 7.4): 2.815264
• Log P: 2.8153548
• Molar Refractivity: 64.9365 cm^3
• Polarizability: 24.080566 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true