3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane

C20H25F17O3Si — CID 174593884

IUPAC3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane
SMILESCCCC1(OC)C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC[Si]1(OC)OC
InChIInChI=1S/C20H25F17O3Si/c1-6-8-12(38-3)11(10(2)7-9-41(12,39-4)40-5)13(21,19(32,33)34)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)20(35,36)37/h10-11H,6-9H2,1-5H3
InChIKeyQRCCLXFJCFBIHK-UHFFFAOYSA-N
MW664.47 g/mol
LogP8.11
Rot. Bonds11

About 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane

3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane (PubChem CID 174593884) has the molecular formula C20H25F17O3Si and a molecular weight of 664.47 g/mol. Its IUPAC name is 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane.

Molecular Properties

Compound Name3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane
PubChem CID174593884
Molecular FormulaC20H25F17O3Si
Molecular Weight664.47 g/mol
Exact Mass664.13
IUPAC Name3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane
SMILESCCCC1(OC)C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC[Si]1(OC)OC
InChIInChI=1S/C20H25F17O3Si/c1-6-8-12(38-3)11(10(2)7-9-41(12,39-4)40-5)13(21,19(32,33)34)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)20(35,36)37/h10-11H,6-9H2,1-5H3
InChIKeyQRCCLXFJCFBIHK-UHFFFAOYSA-N
XLogP8.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.47
LogP ≤ 58.11
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'}

Analyze 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane?
The IUPAC name of 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane (CID 174593884) is 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane.
What is the SMILES notation for 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane?
The canonical SMILES for 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane is CCCC1(OC)C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC[Si]1(OC)OC.
What is the InChIKey of 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane?
The InChIKey is QRCCLXFJCFBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F17O3Si/c1-6-8-12(38-3)11(10(2)7-9-41(12,39-4)40-5)13(21,19(32,33)34)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)20(35,36)37/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane?
3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane has a molecular weight of 664.47 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl)-1,1,2-trimethoxy-4-methyl-2-propylsilinane is sourced from PubChem (CID 174593884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).