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

• ChemBase ID: 96337
• Molecular Formular: C16H10ClF3O
• Molecular Mass: 310.6982096
• Monoisotopic Mass: 310.03722728
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H10ClF3O/c17-14-8-4-12(5-9-14)15(21)10-3-11-1-6-13(7-2-11)16(18,19)20/h1-10H
• InChIKey: WISCZQPKOCVKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176693
• PubChem SID: 162082986
• PubChem CID: 5709416

CALCULATED PROPERTIES

• Acid pKa: 16.829794
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3722186
• LogD (pH = 7.4): 5.3722186
• Log P: 5.3722186
• Molar Refractivity: 77.6555 cm^3
• Polarizability: 28.23541 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false