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MFCD09258948 molecular structure
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1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane

ChemBase ID: 100510
Molecular Formular: C20H9F32IO5
Molecular Mass: 1064.1358324
Monoisotopic Mass: 1063.89837443
SMILES and InChIs

SMILES:
O(C(C(F)(F)F)C(CCI)(F)F)C(C(OC(C(OC(C(C(F)(F)F)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)C(F)(F)F)(F)F
Canonical SMILES:
ICCC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C20H9F32IO5/c21-8(22,1-2-53)3(9(23,24)25)54-14(38,39)4(10(26,27)28)55-15(40,41)5(11(29,30)31)56-16(42,43)6(12(32,33)34)57-17(44,45)7(13(35,36)37)58-20(51,52)18(46,47)19(48,49)50/h3-7H,1-2H2
InChIKey:
NAISQOHEAUTPSZ-UHFFFAOYSA-N

Cite this record

CBID:100510 http://www.chembase.cn/molecule-100510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
IUPAC Traditional name
1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
Synonyms
1-Iodo-1H,1H,2H,2H-perfluoro(4,7,10,13,16-pentamethyl-5,8,11,14,17-pentaoxaeicosane) 95%
MDL Number
MFCD09258948
PubChem SID
162087877
PubChem CID
44717750

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 44717750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.74456  H Acceptors
H Donor LogD (pH = 5.5) 13.158605 
LogD (pH = 7.4) 13.158605  Log P 13.158605 
Molar Refractivity 122.4269 cm3 Polarizability 47.21463 Å3
Polar Surface Area 46.15 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
107-8/0.1mmHg°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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