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354-96-1 molecular structure
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1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane

ChemBase ID: 98439
Molecular Formular: C6F14
Molecular Mass: 338.0418448
Monoisotopic Mass: 337.97764508
SMILES and InChIs

SMILES:
FC(C(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F)(F)F
Canonical SMILES:
FC(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6F14/c7-1(3(9,10)11,4(12,13)14)2(8,5(15,16)17)6(18,19)20
InChIKey:
NBQYGIPVNCVJJP-UHFFFAOYSA-N

Cite this record

CBID:98439 http://www.chembase.cn/molecule-98439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane
IUPAC Traditional name
perfluorohexane,branched
Synonyms
2,3-Bis(trifluoromethyl)-1,1,1,2,3,4,4,4-octafluorobutane
Perfluoro(2,3-dimethylbutane) 84%
CAS Number
354-96-1
MDL Number
MFCD07784184
PubChem SID
162084865
PubChem CID
520741

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 520741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.360961  LogD (pH = 7.4) 4.360961 
Log P 4.360961  Molar Refractivity 32.0894 cm3
Polarizability 12.463037 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
57-59°C expand Show data source
Density
1.7729 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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