1-chloro-3-fluoro-2-[2-(4-methylphenyl)ethenyl]benzene

• ChemBase ID: 96311
• Molecular Formular: C15H12ClF
• Molecular Mass: 246.7071832
• Monoisotopic Mass: 246.06115628
• SMILES: Clc1c(c(ccc1)F)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C15H12ClF/c1-11-5-7-12(8-6-11)9-10-13-14(16)3-2-4-15(13)17/h2-10H,1H3
• InChIKey: AKBITDYLEKWRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-[2-(4-methylphenyl)ethenyl]benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-[2-(4-methylphenyl)ethenyl]benzene
• Synonyms: 1-chloro-3-fluoro-2-(4-methylstyryl)benzene

Database IDs

• MDL Number: MFCD09998141
• PubChem SID: 162082960
• PubChem CID: 5709410

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.573255
• LogD (pH = 7.4): 5.573255
• Log P: 5.573255
• Molar Refractivity: 71.5752 cm^3
• Polarizability: 26.794538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false