[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C14H15BrF3NO3S — CID 4845179

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCC(F)(F)F)c(C)cc1Br
InChIInChI=1S/C14H15BrF3NO3S/c1-8-4-11(9(2)3-10(8)15)23-6-13(21)22-5-12(20)19-7-14(16,17)18/h3-4H,5-7H2,1-2H3,(H,19,20)
InChIKeyXJGWEBTYDHYQNB-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.38
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4845179) has the molecular formula C14H15BrF3NO3S and a molecular weight of 414.24 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID4845179
Molecular FormulaC14H15BrF3NO3S
Molecular Weight414.24 g/mol
Exact Mass412.99
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCC(F)(F)F)c(C)cc1Br
InChIInChI=1S/C14H15BrF3NO3S/c1-8-4-11(9(2)3-10(8)15)23-6-13(21)22-5-12(20)19-7-14(16,17)18/h3-4H,5-7H2,1-2H3,(H,19,20)
InChIKeyXJGWEBTYDHYQNB-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 4845179) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NCC(F)(F)F)c(C)cc1Br.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is XJGWEBTYDHYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3S/c1-8-4-11(9(2)3-10(8)15)23-6-13(21)22-5-12(20)19-7-14(16,17)18/h3-4H,5-7H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 414.24 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4845179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).