ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate

C8H10F3NO3 — CID 15930964

IUPACethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-15-7(14)5-12-4-3-6(13)8(9,10)11/h3-4,12H,2,5H2,1H3/b4-3-
InChIKeyVESXYTGRKBVBQB-ARJAWSKDSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds5

About ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate

ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (PubChem CID 15930964) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
PubChem CID15930964
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-15-7(14)5-12-4-3-6(13)8(9,10)11/h3-4,12H,2,5H2,1H3/b4-3-
InChIKeyVESXYTGRKBVBQB-ARJAWSKDSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (CID 15930964) is ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate is CCOC(=O)CN/C=C\C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The InChIKey is VESXYTGRKBVBQB-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-15-7(14)5-12-4-3-6(13)8(9,10)11/h3-4,12H,2,5H2,1H3/b4-3-.
What are the key properties of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate is sourced from PubChem (CID 15930964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).