6-bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane

• ChemBase ID: 99806
• Molecular Formular: C8H4BrF13
• Molecular Mass: 427.0006016
• Monoisotopic Mass: 425.92887899
• SMILES: BrCCC(C(F)(F)C(F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCCC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2
• InChIKey: UVKBMPCVVMQGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane
• IUPAC Traditional name: 6-bromo-1,1,1,2,2,3,3-heptafluoro-4,4-bis(trifluoromethyl)hexane
• Synonyms: 1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexane

Database IDs

• CAS Number: 128454-91-1
• MDL Number: MFCD00153700
• PubChem SID: 162086054
• PubChem CID: 2736336

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.427042
• LogD (pH = 7.4): 5.427042
• Log P: 5.427042
• Molar Refractivity: 49.3266 cm^3
• Polarizability: 18.646055 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant