1-fluoro-4-[1-(4-fluorophenyl)but-1-en-1-yl]benzene

• ChemBase ID: 99127
• Molecular Formular: C16H14F2
• Molecular Mass: 244.2791664
• Monoisotopic Mass: 244.10635689
• SMILES: Fc1ccc(cc1)/C(=C/CC)/c1ccc(cc1)F
• Canonical SMILES: CC/C=C(/c1ccc(cc1)F)\c1ccc(cc1)F
• InChI: InChI=1S/C16H14F2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h3-11H,2H2,1H3
• InChIKey: BGQMQAHRCSHTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[1-(4-fluorophenyl)but-1-en-1-yl]benzene
• IUPAC Traditional name: 1-fluoro-4-[1-(4-fluorophenyl)but-1-en-1-yl]benzene
• Synonyms: 1,1'-But-1-ene-1,1-diylbis(4-fluorobenzene); 1,1-Bis(4-fluorophenyl)but-1-ene 97%

Database IDs

• PubChem SID: 162105292
• PubChem CID: 14518742

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.259754
• LogD (pH = 7.4): 5.259754
• Log P: 5.259754
• Molar Refractivity: 80.0043 cm^3
• Polarizability: 26.406866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant