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

C8H10F3NO3 — CID 6075605

IUPACethyl 2-[[(E)-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-ONEGZZNKSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds5

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

ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (PubChem CID 6075605) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
PubChem CID6075605
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-[[(E)-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-ONEGZZNKSA-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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Related Compounds

Methyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]acetate
CID 3293136
Tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate
CID 4086374
tert-butyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
CID 6006417
Ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate
CID 87582291
methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
CID 2326350
tert-butyl (2R)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
CID 2342010
tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
CID 2342011
(4,4,4-Trifluoro-3-oxo-but-1-enylamino)-acetic acid ethyl ester
CID 4346176
ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
CID 15930964
ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
CID 15930965
2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
CID 27817702
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azaniumyl]acetate
CID 32615490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (CID 6075605) is ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-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-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The InChIKey is VESXYTGRKBVBQB-ONEGZZNKSA-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-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
ethyl 2-[[(E)-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-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate is sourced from PubChem (CID 6075605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).