tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate

C12H15F3O4 — CID 22618966

IUPACtert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-11(2,3)19-10(16)18-9-7-5-4-6(17-7)8(9)12(13,14)15/h4-9H,1-3H3
InChIKeyTXMJOXIMALRAKS-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate

tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate (PubChem CID 22618966) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate
PubChem CID22618966
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Nametert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-11(2,3)19-10(16)18-9-7-5-4-6(17-7)8(9)12(13,14)15/h4-9H,1-3H3
InChIKeyTXMJOXIMALRAKS-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate?
The IUPAC name of tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate (CID 22618966) is tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate?
The canonical SMILES for tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate is CC(C)(C)OC(=O)OC1C2C=CC(O2)C1C(F)(F)F.
What is the InChIKey of tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate?
The InChIKey is TXMJOXIMALRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-11(2,3)19-10(16)18-9-7-5-4-6(17-7)8(9)12(13,14)15/h4-9H,1-3H3.
What are the key properties of tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate?
tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate has a molecular weight of 280.24 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate is sourced from PubChem (CID 22618966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).