3-(pentafluorophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 93460
• Molecular Formular: C15H7F5O
• Molecular Mass: 298.207496
• Monoisotopic Mass: 298.04170594
• SMILES: O=C(c1ccccc1)/C=C/c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H7F5O/c16-11-9(12(17)14(19)15(20)13(11)18)6-7-10(21)8-4-2-1-3-5-8/h1-7H
• InChIKey: JIOFBHNILKPQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluorophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(pentafluorophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 2,3,4,5,6-Pentafluorochalcone

Database IDs

• MDL Number: MFCD00483321
• PubChem SID: 162080145
• PubChem CID: 5709049

CALCULATED PROPERTIES

• Acid pKa: 14.816631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.603835
• LogD (pH = 7.4): 4.603835
• Log P: 4.603835
• Molar Refractivity: 67.959 cm^3
• Polarizability: 24.012472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant