[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate

C20H32F6O6Si — CID 87604850

IUPAC[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC1CC2C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H32F6O6Si/c1-6-29-33(30-7-2,31-8-3)15-11-12-9-13(15)10-14(12)16(27)32-17(4,5)18(28,19(21,22)23)20(24,25)26/h12-15,28H,6-11H2,1-5H3
InChIKeyWGQHBLZOIDIPMP-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.63
Rot. Bonds10

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87604850) has the molecular formula C20H32F6O6Si and a molecular weight of 510.54 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID87604850
Molecular FormulaC20H32F6O6Si
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC1CC2C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H32F6O6Si/c1-6-29-33(30-7-2,31-8-3)15-11-12-9-13(15)10-14(12)16(27)32-17(4,5)18(28,19(21,22)23)20(24,25)26/h12-15,28H,6-11H2,1-5H3
InChIKeyWGQHBLZOIDIPMP-UHFFFAOYSA-N
XLogP4.63
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate (CID 87604850) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is CCO[Si](OCC)(OCC)C1CC2CC1CC2C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WGQHBLZOIDIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F6O6Si/c1-6-29-33(30-7-2,31-8-3)15-11-12-9-13(15)10-14(12)16(27)32-17(4,5)18(28,19(21,22)23)20(24,25)26/h12-15,28H,6-11H2,1-5H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate?
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5-triethoxysilylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87604850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).