ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C12H9F3O2S — CID 51063894

IUPACethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H9F3O2S/c1-2-17-11(16)9-6-7-4-3-5-8(10(7)18-9)12(13,14)15/h3-6H,2H2,1H3
InChIKeyGYZJPEICFPXCQJ-UHFFFAOYSA-N
MW274.26 g/mol
LogP4.10
Rot. Bonds2

About ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate

ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 51063894) has the molecular formula C12H9F3O2S and a molecular weight of 274.26 g/mol. Its IUPAC name is ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID51063894
Molecular FormulaC12H9F3O2S
Molecular Weight274.26 g/mol
Exact Mass274.03
IUPAC Nameethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H9F3O2S/c1-2-17-11(16)9-6-7-4-3-5-8(10(7)18-9)12(13,14)15/h3-6H,2H2,1H3
InChIKeyGYZJPEICFPXCQJ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
CID 117196513
ethyl 6-bromo-7-fluoro-1-benzothiophene-2-carboxylate
CID 142574206
methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115072389
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71777331
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 51063894) is ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is GYZJPEICFPXCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2S/c1-2-17-11(16)9-6-7-4-3-5-8(10(7)18-9)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 274.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 51063894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).