4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

C8H5F3O3 — CID 150302455

IUPAC4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)C(=O)C=C1
InChIInChI=1S/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,5H,(H,13,14)
InChIKeyGJXCXQSXURAJCZ-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.31
Rot. Bonds1

About 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 150302455) has the molecular formula C8H5F3O3 and a molecular weight of 206.12 g/mol. Its IUPAC name is 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID150302455
Molecular FormulaC8H5F3O3
Molecular Weight206.12 g/mol
Exact Mass206.02
IUPAC Name4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)C(=O)C=C1
InChIInChI=1S/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,5H,(H,13,14)
InChIKeyGJXCXQSXURAJCZ-UHFFFAOYSA-N
XLogP1.31
TPSA54.37 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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 150302455) is 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(C(F)(F)F)C(=O)C=C1.
What is the InChIKey of 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GJXCXQSXURAJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,5H,(H,13,14).
What are the key properties of 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 206.12 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 150302455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).