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25080-17-5 molecular structure
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1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane

ChemBase ID: 94645
Molecular Formular: C7F15IO
Molecular Mass: 511.954818
Monoisotopic Mass: 511.87543592
SMILES and InChIs

SMILES:
O(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
Canonical SMILES:
FC(C(F)(F)F)(C(F)(F)F)OC(C(C(C(I)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C7F15IO/c8-1(9,6(19,20)23)2(10,11)7(21,22)24-3(12,4(13,14)15)5(16,17)18
InChIKey:
FBDUOBZWJVSNCX-UHFFFAOYSA-N

Cite this record

CBID:94645 http://www.chembase.cn/molecule-94645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane
IUPAC Traditional name
1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane
Synonyms
4-(Heptafluoroisopropoxy)-1-iodooctafluorobutane
CAS Number
25080-17-5
MDL Number
MFCD09763606
PubChem SID
162081299
PubChem CID
13597444

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13597444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.541  LogD (pH = 7.4) 6.541 
Log P 6.541  Molar Refractivity 51.9952 cm3
Polarizability 20.542591 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
40-43°C/25mm 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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