2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid

C13H7F3O3S — CID 123641068

IUPAC2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-6-5-9(20-10)7-3-1-2-4-8(7)12(18)19/h1-6H,(H,18,19)
InChIKeyKUPYHOZGFBJIRK-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.86
Rot. Bonds3

About 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid

2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid (PubChem CID 123641068) has the molecular formula C13H7F3O3S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
PubChem CID123641068
Molecular FormulaC13H7F3O3S
Molecular Weight300.26 g/mol
Exact Mass300.01
IUPAC Name2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-6-5-9(20-10)7-3-1-2-4-8(7)12(18)19/h1-6H,(H,18,19)
InChIKeyKUPYHOZGFBJIRK-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2,2,2-trifluoro-1-[5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]ethanone
CID 44562766
4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid
CID 68613630
2,2,2-trifluoro-1-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]ethanone
CID 44562606
anthracene-9,10-dione;phthalic acid
CID 158904853
N-(1-phenylpiperidin-4-yl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 87353543
2,2,2-trifluoro-1-[5-[3-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]ethanone
CID 68507690

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid (CID 123641068) is 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The InChIKey is KUPYHOZGFBJIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-6-5-9(20-10)7-3-1-2-4-8(7)12(18)19/h1-6H,(H,18,19).
What are the key properties of 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 123641068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).