ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate

C12H12F3NO3 — CID 60896109

IUPACethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)10(17)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeySHPLQPHFGGOGBI-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.88
Rot. Bonds3

About ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate

ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate (PubChem CID 60896109) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate
PubChem CID60896109
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)10(17)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeySHPLQPHFGGOGBI-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate (CID 60896109) is ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate is CCOC(=O)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate?
The InChIKey is SHPLQPHFGGOGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-19-11(18)10(17)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate?
ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate has a molecular weight of 275.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate is sourced from PubChem (CID 60896109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).