1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane

• ChemBase ID: 98978
• Molecular Formular: C9BrF19
• Molecular Mass: 548.9699608
• Monoisotopic Mass: 547.88799818
• SMILES: FC(C(C(F)(F)F)(F)C(F)(C(F)(F)C(F)(C(C(Br)(F)F)(F)C(F)(F)F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(Br)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9BrF19/c10-6(19,20)1(11,7(21,22)23)3(13,14)5(17,18)4(15,16)2(12,8(24,25)26)9(27,28)29
• InChIKey: IAAGCYUINJEWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane
• IUPAC Traditional name: 1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane
• Synonyms: 1-Bromoperfluoro(2,6-dimethylheptane) , 2,6-Bis(trifluoromethyl)-1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoroheptane; Perfluoro-2,6-dimethylheptyl bromide 97+%

Database IDs

• PubChem SID: 162105206
• PubChem CID: 19382038

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8199487
• LogD (pH = 7.4): 6.8199487
• Log P: 6.8199487
• Molar Refractivity: 53.7367 cm^3
• Polarizability: 21.28206 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant