ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate

C9H9F3O3S — CID 19087801

IUPACethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1scc(O)c1C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-2-15-7(14)3-6-8(9(10,11)12)5(13)4-16-6/h4,13H,2-3H2,1H3
InChIKeyHZAWKUMBQUBDSX-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate

ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate (PubChem CID 19087801) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate
PubChem CID19087801
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Nameethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1scc(O)c1C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-2-15-7(14)3-6-8(9(10,11)12)5(13)4-16-6/h4,13H,2-3H2,1H3
InChIKeyHZAWKUMBQUBDSX-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate 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

ethyl 2-(3,4-difluorothiophen-2-yl)acetate
CID 70546503
ethyl 2-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]acetate
CID 134639188
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
ethyl 2-[4-amino-3-bromo-2-(trifluoromethyl)phenyl]acetate
CID 134633217
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096650
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853
ethyl 2-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030043
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-(4-bromo-2-hydroxythiophen-3-yl)acetate
CID 68933507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate (CID 19087801) is ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate is CCOC(=O)Cc1scc(O)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate?
The InChIKey is HZAWKUMBQUBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-2-15-7(14)3-6-8(9(10,11)12)5(13)4-16-6/h4,13H,2-3H2,1H3.
What are the key properties of ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate?
ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate has a molecular weight of 254.23 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate is sourced from PubChem (CID 19087801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).