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

• ChemBase ID: 99219
• Molecular Formular: C6H3Br2F9O
• Molecular Mass: 421.8810488
• Monoisotopic Mass: 419.8406927
• SMILES: O(CC(F)(C(F)F)F)C(C(C(F)(F)F)(Br)F)(Br)F
• Canonical SMILES: FC(C(COC(C(C(F)(F)F)(Br)F)(Br)F)(F)F)F
• InChI: InChI=1S/C6H3Br2F9O/c7-4(13,6(15,16)17)5(8,14)18-1-3(11,12)2(9)10/h2H,1H2
• InChIKey: IQOBRELAYPOQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
• IUPAC Traditional name: 1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,3,3-tetrafluoropropoxy)propane
• Synonyms: 2,3-Dibromo-4-oxa-5H,5H,7H-nonafluoroheptane; 1,2-Dibromopentafluoropropyl 2,2,3,3-tetrafluoropropyl ether

Database IDs

• MDL Number: MFCD03094408
• PubChem SID: 162085507
• PubChem CID: 2778644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.244663
• LogD (pH = 7.4): 4.244663
• Log P: 4.244663
• Molar Refractivity: 48.3025 cm^3
• Polarizability: 18.961992 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant