tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane

C12H7F21O3Si — CID 154326883

IUPACtris(1,1,2,2,4,4,4-heptafluorobutoxy)silane
SMILESFC(F)(F)CC(F)(F)C(F)(F)O[SiH](OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H7F21O3Si/c13-4(14,1-7(19,20)21)10(28,29)34-37(35-11(30,31)5(15,16)2-8(22,23)24)36-12(32,33)6(17,18)3-9(25,26)27/h37H,1-3H2
InChIKeyXUCOVRYWAXKPTM-UHFFFAOYSA-N
MW626.23 g/mol
LogP7.29
Rot. Bonds12

About tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane

tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane (PubChem CID 154326883) has the molecular formula C12H7F21O3Si and a molecular weight of 626.23 g/mol. Its IUPAC name is tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane.

Molecular Properties

Compound Nametris(1,1,2,2,4,4,4-heptafluorobutoxy)silane
PubChem CID154326883
Molecular FormulaC12H7F21O3Si
Molecular Weight626.23 g/mol
Exact Mass625.98
IUPAC Nametris(1,1,2,2,4,4,4-heptafluorobutoxy)silane
SMILESFC(F)(F)CC(F)(F)C(F)(F)O[SiH](OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H7F21O3Si/c13-4(14,1-7(19,20)21)10(28,29)34-37(35-11(30,31)5(15,16)2-8(22,23)24)36-12(32,33)6(17,18)3-9(25,26)27/h37H,1-3H2
InChIKeyXUCOVRYWAXKPTM-UHFFFAOYSA-N
XLogP7.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.23
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane?
The IUPAC name of tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane (CID 154326883) is tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane.
What is the SMILES notation for tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane?
The canonical SMILES for tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane is FC(F)(F)CC(F)(F)C(F)(F)O[SiH](OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane?
The InChIKey is XUCOVRYWAXKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F21O3Si/c13-4(14,1-7(19,20)21)10(28,29)34-37(35-11(30,31)5(15,16)2-8(22,23)24)36-12(32,33)6(17,18)3-9(25,26)27/h37H,1-3H2.
What are the key properties of tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane?
tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane has a molecular weight of 626.23 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,2,2,4,4,4-heptafluorobutoxy)silane is sourced from PubChem (CID 154326883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).