ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate

C9H7F3O3S — CID 24726843

IUPACethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C9H7F3O3S/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4H,2H2,1H3
InChIKeyOCKQIBUJPOSIOM-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.67
Rot. Bonds3

About ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate

ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate (PubChem CID 24726843) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate
PubChem CID24726843
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Nameethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C9H7F3O3S/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4H,2H2,1H3
InChIKeyOCKQIBUJPOSIOM-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetylthiophene-2-carboxylic acid
CID 3742727
2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
Methyl 5-(2-bromoacetyl)thiophene-2-carboxylate
CID 13727591
Butyl 2-thenoate
CID 91997
Methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 15315261
2-Thiophenecarboxylic acid, propyl ester
CID 573763
Methyl 5-acetylthiophene-2-carboxylate
CID 13156400
2-Thiophenecarboxylic acid, dodecyl ester
CID 573797
Tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
5-(2,2,2-Trifluoroacetyl)thiophene-2-carboxylic acid
CID 24274701
Methyl 5-(trifluoromethyl)thieno(3,2-b)thiophene-2-carboxylate
CID 131989180
Methyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)thiophene-2-carboxylate
CID 85731255

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate (CID 24726843) is ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate?
The InChIKey is OCKQIBUJPOSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate?
ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate has a molecular weight of 252.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylate is sourced from PubChem (CID 24726843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).