2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C7H5F3O — CID 86059662

IUPAC2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C1=CC=CC2OC12
InChIInChI=1S/C7H5F3O/c8-7(9,10)4-2-1-3-5-6(4)11-5/h1-3,5-6H
InChIKeyULTYIAVGBYCDLI-UHFFFAOYSA-N
MW162.11 g/mol
LogP1.81
Rot. Bonds

About 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 86059662) has the molecular formula C7H5F3O and a molecular weight of 162.11 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID86059662
Molecular FormulaC7H5F3O
Molecular Weight162.11 g/mol
Exact Mass162.03
IUPAC Name2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C1=CC=CC2OC12
InChIInChI=1S/C7H5F3O/c8-7(9,10)4-2-1-3-5-6(4)11-5/h1-3,5-6H
InChIKeyULTYIAVGBYCDLI-UHFFFAOYSA-N
XLogP1.81
TPSA12.53 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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 13551962
3,4-Bis(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 13551961
(1R,6S)-3-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 177854072
1,2,3-Trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 45090429
p-Fluoroallylbenzene oxide
CID 86735259
m-Trifluoromethylallylbenzene oxide
CID 86735270
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
5-(Difluoromethoxy)-2-fluoro-6-methylidenecyclohexa-1,3-diene
CID 123228401
1-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123682570
(5R)-5-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 131977860
3-(1,2,2,2-Tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 140998007
1-(1,2,2,2-Tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 140998008

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 86059662) is 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is FC(F)(F)C1=CC=CC2OC12.
What is the InChIKey of 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is ULTYIAVGBYCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O/c8-7(9,10)4-2-1-3-5-6(4)11-5/h1-3,5-6H.
What are the key properties of 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-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[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 86059662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).