tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane

C20H37F3O5Si — CID 160615125

IUPACtert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CCO[Si](C)(OCC)OCC
InChIInChI=1S/C13H19F3O2.C7H18O3Si/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-5-8-11(4,9-6-2)10-7-3/h8-9H,4-7H2,1-3H3;5-7H2,1-4H3
InChIKeyRFZJJBLEQIDVSS-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane

tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane (PubChem CID 160615125) has the molecular formula C20H37F3O5Si and a molecular weight of 442.59 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
PubChem CID160615125
Molecular FormulaC20H37F3O5Si
Molecular Weight442.59 g/mol
Exact Mass442.24
IUPAC Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CCO[Si](C)(OCC)OCC
InChIInChI=1S/C13H19F3O2.C7H18O3Si/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-5-8-11(4,9-6-2)10-7-3/h8-9H,4-7H2,1-3H3;5-7H2,1-4H3
InChIKeyRFZJJBLEQIDVSS-UHFFFAOYSA-N
XLogP5.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.36
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 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane?
The IUPAC name of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane (CID 160615125) is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CCC1C2.CCO[Si](C)(OCC)OCC.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane?
The InChIKey is RFZJJBLEQIDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2.C7H18O3Si/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;1-5-8-11(4,9-6-2)10-7-3/h8-9H,4-7H2,1-3H3;5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane?
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane has a molecular weight of 442.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane is sourced from PubChem (CID 160615125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).