2,4-dibromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)butane

• ChemBase ID: 93536
• Molecular Formular: C5H2Br2F8
• Molecular Mass: 373.8646056
• Monoisotopic Mass: 371.83954982
• SMILES: FC(F)(CC(C(F)(F)F)(C(F)(F)F)Br)Br
• Canonical SMILES: FC(CC(C(F)(F)F)(C(F)(F)F)Br)(Br)F
• InChI: InChI=1S/C5H2Br2F8/c6-2(4(10,11)12,5(13,14)15)1-3(7,8)9/h1H2
• InChIKey: HWOPXXXEAPFMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)butane
• IUPAC Traditional name: 2,4-dibromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)butane
• Synonyms: 2,4-Dibromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)butane 95%

Database IDs

• MDL Number: MFCD07784194
• PubChem SID: 162080221
• PubChem CID: 44717169

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9738805
• LogD (pH = 7.4): 3.9738805
• Log P: 3.9738805
• Molar Refractivity: 42.301 cm^3
• Polarizability: 16.371065 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant