1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane

• ChemBase ID: 97054
• Molecular Formular: C5H2Br2F8O
• Molecular Mass: 389.8640056
• Monoisotopic Mass: 387.83446444
• SMILES: O(CC(F)(F)F)C(C(C(F)(F)F)(Br)F)(Br)F
• Canonical SMILES: FC(COC(C(C(F)(F)F)(Br)F)(Br)F)(F)F
• InChI: InChI=1S/C5H2Br2F8O/c6-3(11,5(13,14)15)4(7,12)16-1-2(8,9)10/h1H2
• InChIKey: VUXWJSADJYWRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
• IUPAC Traditional name: 1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
• Synonyms: 2,3-Dibromo-4-oxa-5H,5H-octafluorohexane; 1,2-Dibromopentafluoropropyl 2,2,2-trifluoroethyl ether

Database IDs

• MDL Number: MFCD03094229
• PubChem SID: 162083681
• PubChem CID: 2778295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.125681
• LogD (pH = 7.4): 4.125681
• Log P: 4.125681
• Molar Refractivity: 44.5242 cm^3
• Polarizability: 17.212412 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant