3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane

C21H38F8O5Si — CID 89088104

IUPAC3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane
SMILESCCC(F)(F)CCC(COCCC(F)(F)CC(F)(F)CC(C)(F)F)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C21H38F8O5Si/c1-6-19(24,25)9-8-17(34-11-7-13-35(30-3,31-4)32-5)14-33-12-10-20(26,27)16-21(28,29)15-18(2,22)23/h17H,6-16H2,1-5H3
InChIKeyVTWUHUDIQHNDIO-UHFFFAOYSA-N
MW550.60 g/mol
LogP6.58
Rot. Bonds21

About 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane

3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane (PubChem CID 89088104) has the molecular formula C21H38F8O5Si and a molecular weight of 550.60 g/mol. Its IUPAC name is 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane.

Molecular Properties

Compound Name3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane
PubChem CID89088104
Molecular FormulaC21H38F8O5Si
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane
SMILESCCC(F)(F)CCC(COCCC(F)(F)CC(F)(F)CC(C)(F)F)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C21H38F8O5Si/c1-6-19(24,25)9-8-17(34-11-7-13-35(30-3,31-4)32-5)14-33-12-10-20(26,27)16-21(28,29)15-18(2,22)23/h17H,6-16H2,1-5H3
InChIKeyVTWUHUDIQHNDIO-UHFFFAOYSA-N
XLogP6.58
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane?
The IUPAC name of 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane (CID 89088104) is 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane.
What is the SMILES notation for 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane?
The canonical SMILES for 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane is CCC(F)(F)CCC(COCCC(F)(F)CC(F)(F)CC(C)(F)F)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane?
The InChIKey is VTWUHUDIQHNDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F8O5Si/c1-6-19(24,25)9-8-17(34-11-7-13-35(30-3,31-4)32-5)14-33-12-10-20(26,27)16-21(28,29)15-18(2,22)23/h17H,6-16H2,1-5H3.
What are the key properties of 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane?
3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane has a molecular weight of 550.60 g/mol, XLogP of 6.58, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-difluoro-1-(3,3,5,5,7,7-hexafluorooctoxy)heptan-2-yl]oxypropyl-trimethoxysilane is sourced from PubChem (CID 89088104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).