3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enal

• ChemBase ID: 96543
• Molecular Formular: C16H12ClFO
• Molecular Mass: 274.7172832
• Monoisotopic Mass: 274.0560709
• SMILES: O=C/C(=C(/c1ccc(cc1)c1ccccc1F)\Cl)/C
• Canonical SMILES: O=C/C(=C(/c1ccc(cc1)c1ccccc1F)\Cl)/C
• InChI: InChI=1S/C16H12ClFO/c1-11(10-19)16(17)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-10H,1H3
• InChIKey: NGBBLTHFYAJMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enal
• IUPAC Traditional name: 3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enal
• Synonyms: 3-chloro-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-2-methylacrylaldehyde

Database IDs

• MDL Number: MFCD00662447
• PubChem SID: 162083192
• PubChem CID: 2781687

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.317011
• LogD (pH = 7.4): 4.317011
• Log P: 4.317011
• Molar Refractivity: 76.5604 cm^3
• Polarizability: 30.017365 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true