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133310-72-2 molecular structure
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodocosane

ChemBase ID: 12100
Molecular Formular: C22H29F17
Molecular Mass: 616.4385144
Monoisotopic Mass: 616.19978067
SMILES and InChIs

SMILES:
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(CCCCCCCCCCCCCC)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
CCCCCCCCCCCCCCC(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/C22H29F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3
InChIKey:
IWIJPSWAAIRVQF-UHFFFAOYSA-N

Cite this record

CBID:12100 http://www.chembase.cn/molecule-12100.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-heptadecafluorodocosane
IUPAC Traditional name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodocosane
Synonyms
1-(Perfluoro-n-octyl)tetradecane
CAS Number
133310-72-2
MDL Number
MFCD04038348
PubChem SID
160975407
PubChem CID
4339355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4339355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 12.016573 
LogD (pH = 7.4) 12.016573  Log P 12.016573 
Molar Refractivity 104.6901 cm3 Polarizability 39.119095 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false  H Acceptors

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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