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

C8H5F3O3 — CID 69167990

IUPAC3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C8H5F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyIERGSTNSMOCFQY-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.27
Rot. Bonds1

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

3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 69167990) has the molecular formula C8H5F3O3 and a molecular weight of 206.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID69167990
Molecular FormulaC8H5F3O3
Molecular Weight206.12 g/mol
Exact Mass206.02
IUPAC Name3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C8H5F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyIERGSTNSMOCFQY-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.27
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 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 69167990) is 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is O=C(O)C1=C(C(F)(F)F)C2C=CC1O2.
What is the InChIKey of 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is IERGSTNSMOCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3/c9-8(10,11)6-4-2-1-3(14-4)5(6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 206.12 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 69167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).