ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate

C6H8F3NO3 — CID 175476798

IUPACethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(=O)NC(F)C(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-6(12)5(11)10-4(9)3(7)8/h3-4H,2H2,1H3,(H,10,11)
InChIKeyOYTCTUHKOZWIKZ-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.23
Rot. Bonds3

About ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate

ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate (PubChem CID 175476798) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate
PubChem CID175476798
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Nameethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(=O)NC(F)C(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-6(12)5(11)10-4(9)3(7)8/h3-4H,2H2,1H3,(H,10,11)
InChIKeyOYTCTUHKOZWIKZ-UHFFFAOYSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
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CID 159370772
CID 159370772
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate (CID 175476798) is ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate is CCOC(=O)C(=O)NC(F)C(F)F.
What is the InChIKey of ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate?
The InChIKey is OYTCTUHKOZWIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-13-6(12)5(11)10-4(9)3(7)8/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate?
ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate has a molecular weight of 199.13 g/mol, XLogP of 0.23, 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-(1,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 175476798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).