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84808-59-3 molecular structure
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1,1,2,3,4,4,5,6-octafluoro-2,3,5,6-tetrakis(trifluoromethyl)cyclohexane

ChemBase ID: 12107
Molecular Formular: C10F20
Molecular Mass: 500.075064
Monoisotopic Mass: 499.9680644
SMILES and InChIs

SMILES:
C1(C(C(C(C(C1(F)F)(C(F)(F)F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F
Canonical SMILES:
FC(C1(F)C(F)(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)C(F)(F)F)(F)C(F)(F)F)(F)F
InChI:
InChI=1S/C10F20/c11-1(7(19,20)21)2(12,8(22,23)24)6(17,18)4(14,10(28,29)30)3(13,5(1,15)16)9(25,26)27
InChIKey:
XXIWRQOSNDBYRY-UHFFFAOYSA-N

Cite this record

CBID:12107 http://www.chembase.cn/molecule-12107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,3,4,4,5,6-octafluoro-2,3,5,6-tetrakis(trifluoromethyl)cyclohexane
IUPAC Traditional name
1,1,2,3,4,4,5,6-octafluoro-2,3,5,6-tetrakis(trifluoromethyl)cyclohexane
Synonyms
Perfluorotetramethylcyclohexane
CAS Number
84808-59-3
MDL Number
MFCD03094124
PubChem SID
160975414
PubChem CID
3546880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3546880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.9597726  LogD (pH = 7.4) 5.9597726 
Log P 5.9597726  Molar Refractivity 47.7764 cm3
Polarizability 19.19124 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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