2-{2-[4-(bromomethyl)phenyl]ethenyl}-1-chloro-3-fluorobenzene

• ChemBase ID: 96312
• Molecular Formular: C15H11BrClF
• Molecular Mass: 325.6032432
• Monoisotopic Mass: 323.97166825
• SMILES: Clc1c(c(ccc1)F)/C=C/c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C15H11BrClF/c16-10-12-6-4-11(5-7-12)8-9-13-14(17)2-1-3-15(13)18/h1-9H,10H2
• InChIKey: VEZAAMCYMVBLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(bromomethyl)phenyl]ethenyl}-1-chloro-3-fluorobenzene
• IUPAC Traditional name: 2-{2-[4-(bromomethyl)phenyl]ethenyl}-1-chloro-3-fluorobenzene
• Synonyms: 2-[4-(bromomethyl)styryl]-1-chloro-3-fluorobenzene

Database IDs

• MDL Number: MFCD09998142
• PubChem SID: 162082961
• PubChem CID: 5709412

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.832571
• LogD (pH = 7.4): 5.832571
• Log P: 5.832571
• Molar Refractivity: 79.3844 cm^3
• Polarizability: 29.538387 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false