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8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
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ChemBase ID:
93820
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Molecular Formular:
C8H4BrF13
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Molecular Mass:
427.0006016
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Monoisotopic Mass:
425.92887899
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SMILES and InChIs
SMILES:
BrCCC(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F
Canonical SMILES:
BrCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
InChIKey:
AJIHCPVPJZKWAJ-UHFFFAOYSA-N
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Cite this record
CBID:93820 http://www.chembase.cn/molecule-93820.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
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IUPAC Traditional name
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8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
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Synonyms
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1-Bromo-1H,1H,2H,2H-perfluorooctane
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1H,1H,2H,2H-Perfluorooctyl bromide
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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5.750123
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LogD (pH = 7.4)
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5.750123
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Log P
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5.750123
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Molar Refractivity
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47.5377 cm3
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Polarizability
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18.637419 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent