3-(4-fluorophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 93381
• Molecular Formular: C15H11FO
• Molecular Mass: 226.2456432
• Monoisotopic Mass: 226.07939319
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C15H11FO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
• InChIKey: NYSCQZARWVHQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(4-Fluorophenyl)-1-phenylprop-2-en-1-one; 4-Fluorochalcone

Database IDs

• CAS Number: 1608-51-1
• MDL Number: MFCD00443467
• PubChem SID: 162080066
• PubChem CID: 5366988

CALCULATED PROPERTIES

• Acid pKa: 16.95497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.033027
• LogD (pH = 7.4): 4.033027
• Log P: 4.033027
• Molar Refractivity: 67.0934 cm^3
• Polarizability: 24.979956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant