3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 96367
• Molecular Formular: C17H9ClF6O
• Molecular Mass: 378.6961792
• Monoisotopic Mass: 378.02461191
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H9ClF6O/c18-14-4-2-11(3-5-14)15(25)6-1-10-7-12(16(19,20)21)9-13(8-10)17(22,23)24/h1-9H
• InChIKey: XVAHEUCWKVLOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00177076
• PubChem SID: 162083016
• PubChem CID: 5709444

CALCULATED PROPERTIES

• Acid pKa: 16.594263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2500668
• LogD (pH = 7.4): 6.2500668
• Log P: 6.2500668
• Molar Refractivity: 83.6292 cm^3
• Polarizability: 29.633564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false