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106873-67-0 molecular structure
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane

ChemBase ID: 12098
Molecular Formular: C20H25F17
Molecular Mass: 588.3853544
Monoisotopic Mass: 588.16848054
SMILES and InChIs

SMILES:
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(CCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
CCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKey:
XYGYVZPNAGJLRE-UHFFFAOYSA-N

Cite this record

CBID:12098 http://www.chembase.cn/molecule-12098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
IUPAC Traditional name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
Synonyms
1-(Perfluoro-n-octyl)dodecane
CAS Number
106873-67-0
MDL Number
MFCD04038346
PubChem SID
160975405
PubChem CID
2782209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.127436  LogD (pH = 7.4) 11.127436 
Log P 11.127436  Molar Refractivity 95.4881 cm3
Polarizability 35.699234 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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