[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H11ClF3NO3S — CID 4544371

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO3S/c1-8-4-5-24-13(8)14(22)23-7-12(21)20-11-3-2-9(16)6-10(11)15(17,18)19/h2-6H,7H2,1H3,(H,20,21)
InChIKeyNJQWCJWNJNIIPW-UHFFFAOYSA-N
MW377.77 g/mol
LogP4.52
Rot. Bonds4

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 4544371) has the molecular formula C15H11ClF3NO3S and a molecular weight of 377.77 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID4544371
Molecular FormulaC15H11ClF3NO3S
Molecular Weight377.77 g/mol
Exact Mass377.01
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO3S/c1-8-4-5-24-13(8)14(22)23-7-12(21)20-11-3-2-9(16)6-10(11)15(17,18)19/h2-6H,7H2,1H3,(H,20,21)
InChIKeyNJQWCJWNJNIIPW-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2482985
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2,3-dimethyl-phenylcarbamoyl)-methyl ester
CID 724449
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] thiophene-2-carboxylate
CID 734297
[2-(2-Cyanoanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2377838
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2436100
2-[(3-Chloro-2-methylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 4802971
[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2350104

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 4544371) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is NJQWCJWNJNIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S/c1-8-4-5-24-13(8)14(22)23-7-12(21)20-11-3-2-9(16)6-10(11)15(17,18)19/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 377.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4544371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).