(1,3-dichloro-4,4,4-trifluorobut-2-en-2-yl)benzene

• ChemBase ID: 96442
• Molecular Formular: C10H7Cl2F3
• Molecular Mass: 255.0637896
• Monoisotopic Mass: 253.98769024
• SMILES: FC(/C(=C(/c1ccccc1)\CCl)/Cl)(F)F
• Canonical SMILES: ClC/C(=C(\C(F)(F)F)/Cl)/c1ccccc1
• InChI: InChI=1S/C10H7Cl2F3/c11-6-8(9(12)10(13,14)15)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: CULYQXQYZVKVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dichloro-4,4,4-trifluorobut-2-en-2-yl)benzene
• IUPAC Traditional name: (1,3-dichloro-4,4,4-trifluorobut-2-en-2-yl)benzene
• Synonyms: 1-[2-chloro-1-(chloromethyl)-3,3,3-trifluoroprop-1-enyl]benzene

Database IDs

• MDL Number: MFCD09998147
• PubChem SID: 162083091
• PubChem CID: 6165271

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.070988
• LogD (pH = 7.4): 4.070988
• Log P: 4.070988
• Molar Refractivity: 56.1742 cm^3
• Polarizability: 20.595505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true