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

C8H9F3O — CID 156577375

IUPAC5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-4-5-2-3-6(12-5)7(4)8(9,10)11/h2-7H,1H3
InChIKeyNTHCEPNAJRNDII-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.14
Rot. Bonds

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

5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 156577375) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID156577375
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-4-5-2-3-6(12-5)7(4)8(9,10)11/h2-7H,1H3
InChIKeyNTHCEPNAJRNDII-UHFFFAOYSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.14
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-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 156577375) is 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is CC1C2C=CC(O2)C1C(F)(F)F.
What is the InChIKey of 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is NTHCEPNAJRNDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-4-5-2-3-6(12-5)7(4)8(9,10)11/h2-7H,1H3.
What are the key properties of 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 178.15 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 156577375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).