1,5-dichloro-2-fluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 96492
• Molecular Formular: C7H2Cl2F4
• Molecular Mass: 232.9903928
• Monoisotopic Mass: 231.9469683
• SMILES: FC(c1cc(cc(c1F)Cl)Cl)(F)F
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H2Cl2F4/c8-3-1-4(7(11,12)13)6(10)5(9)2-3/h1-2H
• InChIKey: RIKXFMTXBHZZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,5-dichloro-2-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 1,5-dichloro-2-fluoro-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00205816
• PubChem SID: 162083141
• PubChem CID: 2781598

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2018857
• LogD (pH = 7.4): 4.2018857
• Log P: 4.2018857
• Molar Refractivity: 41.8577 cm^3
• Polarizability: 15.462531 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true