5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C9H7F3O3 — CID 69189096

IUPAC5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCC1=CC2OC1C(C(F)(F)F)=C2C(=O)O
InChIInChI=1S/C9H7F3O3/c1-3-2-4-5(8(13)14)6(7(3)15-4)9(10,11)12/h2,4,7H,1H3,(H,13,14)
InChIKeyKUODOAQKXFCBGG-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.66
Rot. Bonds1

About 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 69189096) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID69189096
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCC1=CC2OC1C(C(F)(F)F)=C2C(=O)O
InChIInChI=1S/C9H7F3O3/c1-3-2-4-5(8(13)14)6(7(3)15-4)9(10,11)12/h2,4,7H,1H3,(H,13,14)
InChIKeyKUODOAQKXFCBGG-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 69189096) is 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is CC1=CC2OC1C(C(F)(F)F)=C2C(=O)O.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is KUODOAQKXFCBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-3-2-4-5(8(13)14)6(7(3)15-4)9(10,11)12/h2,4,7H,1H3,(H,13,14).
What are the key properties of 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 220.15 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 69189096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).