[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate

C12H13F3N2O3 — CID 2542769

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-16-9-5-3-2-4-8(9)11(19)20-6-10(18)17-7-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18)
InChIKeyJYNJAVNUULKJMW-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.56
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate (PubChem CID 2542769) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
PubChem CID2542769
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-16-9-5-3-2-4-8(9)11(19)20-6-10(18)17-7-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18)
InChIKeyJYNJAVNUULKJMW-UHFFFAOYSA-N
XLogP1.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate 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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 7835862
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7670728
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7670898
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(methylamino)benzoate
CID 9289451

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate (CID 2542769) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate?
The InChIKey is JYNJAVNUULKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-16-9-5-3-2-4-8(9)11(19)20-6-10(18)17-7-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate has a molecular weight of 290.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 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-(methylamino)benzoate is sourced from PubChem (CID 2542769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).