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141977-66-4 molecular structure
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2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol

ChemBase ID: 94861
Molecular Formular: C15H3F29O5
Molecular Mass: 814.1350128
Monoisotopic Mass: 813.95174158
SMILES and InChIs

SMILES:
O(C(F)(F)C(F)(C(F)(F)F)F)C(F)(C(F)(F)F)C(OC(C(F)(F)OC(F)(C(F)(F)F)C(OC(CO)(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F
Canonical SMILES:
OCC(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/C15H3F29O5/c16-2(1-45,7(22,23)24)46-13(39,40)4(19,9(28,29)30)48-15(43,44)6(21,11(34,35)36)49-14(41,42)5(20,10(31,32)33)47-12(37,38)3(17,18)8(25,26)27/h45H,1H2
InChIKey:
XWMIXYNBVNTPFV-UHFFFAOYSA-N

Cite this record

CBID:94861 http://www.chembase.cn/molecule-94861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
IUPAC Traditional name
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
Synonyms
1H,1H-Perfluoro(2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecan-1ol)
CAS Number
141977-66-4
MDL Number
MFCD08460480
PubChem SID
162081515
PubChem CID
17874586

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 17874586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.906801  H Acceptors
H Donor LogD (pH = 5.5) 10.683855 
LogD (pH = 7.4) 10.683854  Log P 10.683855 
Molar Refractivity 85.6406 cm3 Polarizability 33.242496 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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