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

C7H5F3O — CID 121234828

IUPAC2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=CC2C=CC1O2
InChIInChI=1S/C7H5F3O/c8-7(9,10)5-3-4-1-2-6(5)11-4/h1-4,6H
InChIKeyHFSUNRXXOMWWGA-UHFFFAOYSA-N
MW162.11 g/mol
LogP1.81
Rot. Bonds

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

2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 121234828) has the molecular formula C7H5F3O and a molecular weight of 162.11 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID121234828
Molecular FormulaC7H5F3O
Molecular Weight162.11 g/mol
Exact Mass162.03
IUPAC Name2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=CC2C=CC1O2
InChIInChI=1S/C7H5F3O/c8-7(9,10)5-3-4-1-2-6(5)11-4/h1-4,6H
InChIKeyHFSUNRXXOMWWGA-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 51.81
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-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 121234828) is 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=CC2C=CC1O2.
What is the InChIKey of 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is HFSUNRXXOMWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O/c8-7(9,10)5-3-4-1-2-6(5)11-4/h1-4,6H.
What are the key properties of 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 162.11 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 121234828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).