1,2-dibromo-2-chloro-1,1,4,4,4-pentafluorobutane

• ChemBase ID: 98979
• Molecular Formular: C4H2Br2ClF5
• Molecular Mass: 340.311696
• Monoisotopic Mass: 337.81319284
• SMILES: FC(CC(C(F)(F)Br)(Cl)Br)(F)F
• Canonical SMILES: FC(CC(C(Br)(F)F)(Br)Cl)(F)F
• InChI: InChI=1S/C4H2Br2ClF5/c5-2(7,4(6,11)12)1-3(8,9)10/h1H2
• InChIKey: ZAHDQTLNNTTYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-2-chloro-1,1,4,4,4-pentafluorobutane
• IUPAC Traditional name: 1,2-dibromo-2-chloro-1,1,4,4,4-pentafluorobutane
• Synonyms: 2-Chloro-2,3-dibromo-1H,1H-perfluoro(1-methylpropane); 2-Chloro-1,2-dibromo-1,1,4,4,4-pentafluorobutane 95+%

Database IDs

• PubChem SID: 162105279
• PubChem CID: 45075674

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8372533
• LogD (pH = 7.4): 3.8372533
• Log P: 3.8372533
• Molar Refractivity: 42.2859 cm^3
• Polarizability: 16.304817 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant