5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid

C11H5F3O3S — CID 90141187

IUPAC5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H5F3O3S/c12-11(13,14)9(15)5-1-2-7-6(3-5)4-8(18-7)10(16)17/h1-4H,(H,16,17)
InChIKeyHUBGMBIVHBZBJW-UHFFFAOYSA-N
MW274.22 g/mol
LogP3.34
Rot. Bonds2

About 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid

5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 90141187) has the molecular formula C11H5F3O3S and a molecular weight of 274.22 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
PubChem CID90141187
Molecular FormulaC11H5F3O3S
Molecular Weight274.22 g/mol
Exact Mass273.99
IUPAC Name5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H5F3O3S/c12-11(13,14)9(15)5-1-2-7-6(3-5)4-8(18-7)10(16)17/h1-4H,(H,16,17)
InChIKeyHUBGMBIVHBZBJW-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid (CID 90141187) is 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(C(=O)C(F)(F)F)ccc2s1.
What is the InChIKey of 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is HUBGMBIVHBZBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O3S/c12-11(13,14)9(15)5-1-2-7-6(3-5)4-8(18-7)10(16)17/h1-4H,(H,16,17).
What are the key properties of 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid?
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 274.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90141187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).