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

C6H8F3NO3 — CID 59313622

IUPACethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-5(12)4(11)10-3-6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyUBZJPOLALCLRDK-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.23
Rot. Bonds2

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

ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 59313622) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID59313622
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Nameethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-5(12)4(11)10-3-6(7,8)9/h2-3H2,1H3,(H,10,11)
InChIKeyUBZJPOLALCLRDK-UHFFFAOYSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Related Compounds

Dimethyloxalylglycine
CID 560326
Glycine, N-(trifluoroacetyl)-, methyl ester
CID 136228
Ethyl 2-(2,2,2-trifluoroacetamido)acetate
CID 580910
Ethyl 2-(methylamino)-2-oxoacetate
CID 3413434
2-(2-Ethoxy-2-oxoacetamido)acetic acid
CID 45482712
Acetic acid, (2-fluoroacetamido)-, ethyl ester
CID 9749
Ethyl 2-((2,2,2-trifluoroethyl)amino)acetate
CID 28596014
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617
Glycine, N-trifluoroacetyl-, 2,2,3,3,3-pentafluoropropyl ester
CID 91712743
Glycine, N-chlorodifluoroacetyl-, ethyl ester
CID 91717647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate (CID 59313622) is ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is UBZJPOLALCLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-13-5(12)4(11)10-3-6(7,8)9/h2-3H2,1H3,(H,10,11).
What are the key properties of ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 199.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 59313622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).