5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C8H6F6O — CID 87988876

IUPAC5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C8H6F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-6H
InChIKeyFSBRBENZFDJBOG-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.68
Rot. Bonds

About 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 87988876) has the molecular formula C8H6F6O and a molecular weight of 232.12 g/mol. Its IUPAC name is 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID87988876
Molecular FormulaC8H6F6O
Molecular Weight232.12 g/mol
Exact Mass232.03
IUPAC Name5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C8H6F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-6H
InChIKeyFSBRBENZFDJBOG-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.68
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 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 87988876) is 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is FC(F)(F)C1C2C=CC(O2)C1C(F)(F)F.
What is the InChIKey of 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is FSBRBENZFDJBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-6H.
What are the key properties of 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 232.12 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 87988876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).