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3486-08-6 molecular structure
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1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane

ChemBase ID: 98764
Molecular Formular: C7F15I
Molecular Mass: 495.955418
Monoisotopic Mass: 495.8805213
SMILES and InChIs

SMILES:
FC(C(F)(F)F)(C(F)(F)F)C(C(F)(C(F)(F)C(I)(F)F)F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
InChI:
InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23
InChIKey:
OUFXTVSYOAPUKM-UHFFFAOYSA-N

Cite this record

CBID:98764 http://www.chembase.cn/molecule-98764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane
IUPAC Traditional name
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane
Synonyms
1-Iodoperfluoro(5-methylhexane)
Perfluoroisoheptyl iodide 97%
CAS Number
3486-08-6
MDL Number
MFCD00042357
PubChem SID
162085133
PubChem CID
77036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 77036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6785  LogD (pH = 7.4) 5.6785 
Log P 5.6785  Molar Refractivity 49.458 cm3
Polarizability 19.71148 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
139°C expand Show data source
Density
2.039 expand Show data source
Refractive Index
1.33 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

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