ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate

C8H10F3NO3 — CID 118521554

IUPACethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h3-4H,2,5H2,1H3,(H,12,14)/b4-3+
InChIKeyJRCUDOCOVGTYGQ-ONEGZZNKSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds4

About ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate

ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate (PubChem CID 118521554) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
PubChem CID118521554
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h3-4H,2,5H2,1H3,(H,12,14)/b4-3+
InChIKeyJRCUDOCOVGTYGQ-ONEGZZNKSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 ≤ 103

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 (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate (CID 118521554) is ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate is CCOC(=O)/C=C/CNC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The InChIKey is JRCUDOCOVGTYGQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h3-4H,2,5H2,1H3,(H,12,14)/b4-3+.
What are the key properties of ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate is sourced from PubChem (CID 118521554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).