1-(4-fluorophenyl)-3-(pentafluorophenyl)prop-2-en-1-one

• ChemBase ID: 100526
• Molecular Formular: C15H6F6O
• Molecular Mass: 316.1979592
• Monoisotopic Mass: 316.03228413
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H6F6O/c16-8-3-1-7(2-4-8)10(22)6-5-9-11(17)13(19)15(21)14(20)12(9)18/h1-6H
• InChIKey: RHUZWOQCENJPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(pentafluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(pentafluorophenyl)prop-2-en-1-one
• Synonyms: 2,3,4,4',5,6-Hexafluorochalcone

Database IDs

• MDL Number: MFCD03094539
• PubChem SID: 162087878
• PubChem CID: 5708995

CALCULATED PROPERTIES

• Acid pKa: 14.867189
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7465367
• LogD (pH = 7.4): 4.7465367
• Log P: 4.7465367
• Molar Refractivity: 68.1754 cm^3
• Polarizability: 23.897518 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant