tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C19H33F3O5Si — CID 59734881

IUPACtert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C19H33F3O5Si/c1-7-24-28(25-8-2,26-9-3)15-11-13-10-14(15)18(12-13,19(20,21)22)16(23)27-17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyWNLJCDGIKWFWML-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.73
Rot. Bonds8

About tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59734881) has the molecular formula C19H33F3O5Si and a molecular weight of 426.55 g/mol. Its IUPAC name is tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59734881
Molecular FormulaC19H33F3O5Si
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](OCC)(OCC)C1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C19H33F3O5Si/c1-7-24-28(25-8-2,26-9-3)15-11-13-10-14(15)18(12-13,19(20,21)22)16(23)27-17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyWNLJCDGIKWFWML-UHFFFAOYSA-N
XLogP4.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59734881) is tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCO[Si](OCC)(OCC)C1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WNLJCDGIKWFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O5Si/c1-7-24-28(25-8-2,26-9-3)15-11-13-10-14(15)18(12-13,19(20,21)22)16(23)27-17(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-triethoxysilyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).