2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane

C12H21F9O3Si3 — CID 123536988

IUPAC2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane
SMILESFC(F)(F)CCC[SiH]1O[SiH2]O[Si](CCCC(F)(F)F)(CCCC(F)(F)F)O1
InChIInChI=1S/C12H21F9O3Si3/c13-10(14,15)4-1-7-26-22-25-23-27(24-26,8-2-5-11(16,17)18)9-3-6-12(19,20)21/h26H,1-9,25H2
InChIKeyDJGKRTLYAAFAGN-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.74
Rot. Bonds9

About 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane

2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane (PubChem CID 123536988) has the molecular formula C12H21F9O3Si3 and a molecular weight of 468.54 g/mol. Its IUPAC name is 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane.

Molecular Properties

Compound Name2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane
PubChem CID123536988
Molecular FormulaC12H21F9O3Si3
Molecular Weight468.54 g/mol
Exact Mass468.07
IUPAC Name2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane
SMILESFC(F)(F)CCC[SiH]1O[SiH2]O[Si](CCCC(F)(F)F)(CCCC(F)(F)F)O1
InChIInChI=1S/C12H21F9O3Si3/c13-10(14,15)4-1-7-26-22-25-23-27(24-26,8-2-5-11(16,17)18)9-3-6-12(19,20)21/h26H,1-9,25H2
InChIKeyDJGKRTLYAAFAGN-UHFFFAOYSA-N
XLogP4.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(5,5,6,6,7,7,7-heptafluoroheptyl)-2,2-bis(trifluoromethyl)-1,3,5,2,4,6-trioxatrisilinane
CID 159991867
3-(4,4,4-trifluorobutyl)dioxasilirane
CID 174543604
2-(4,4,4-trifluorobutyl)-1,3-diazanida-2-silacyclopentane;bis(yttrium)
CID 58632353
2,4,6,8-tetramethyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
CID 162030705
2,4,6,8-tetramethyl-2-(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
CID 154128105
4,4,4-trifluorobutan-1-olate
CID 18451617
1,1,6,6,6-pentafluorohexan-1-ol
CID 143019426
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
1,1,1,10-tetrafluorodecane
CID 150433562
iron(3+);1,1,1-trifluoropentane
CID 161198772
1,1,1,9,9,9-hexafluoro-5-propan-2-ylnonane
CID 162503519
16,16,16-trifluorohexadec-1-yne
CID 102581586

Frequently Asked Questions

What is the IUPAC name of 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane?
The IUPAC name of 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane (CID 123536988) is 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane.
What is the SMILES notation for 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane?
The canonical SMILES for 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane is FC(F)(F)CCC[SiH]1O[SiH2]O[Si](CCCC(F)(F)F)(CCCC(F)(F)F)O1.
What is the InChIKey of 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane?
The InChIKey is DJGKRTLYAAFAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F9O3Si3/c13-10(14,15)4-1-7-26-22-25-23-27(24-26,8-2-5-11(16,17)18)9-3-6-12(19,20)21/h26H,1-9,25H2.
What are the key properties of 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane?
2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane has a molecular weight of 468.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-tris(4,4,4-trifluorobutyl)-1,3,5,2,4,6-trioxatrisilinane is sourced from PubChem (CID 123536988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).