2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C11H13F3O — CID 130313851

IUPAC2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C11H13F3O/c1-10(2,3)8-6-4-5-7(15-6)9(8)11(12,13)14/h4-7H,1-3H3
InChIKeyHJAGXIZQGVUGLZ-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.23
Rot. Bonds

About 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 130313851) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID130313851
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C11H13F3O/c1-10(2,3)8-6-4-5-7(15-6)9(8)11(12,13)14/h4-7H,1-3H3
InChIKeyHJAGXIZQGVUGLZ-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 130313851) is 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is CC(C)(C)C1=C(C(F)(F)F)C2C=CC1O2.
What is the InChIKey of 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is HJAGXIZQGVUGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-10(2,3)8-6-4-5-7(15-6)9(8)11(12,13)14/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 218.22 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 130313851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).