ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

C8H10F3NO3 — CID 135400355

IUPACethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(/C(=O)OCC)=C(/C)O)\C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-3-15-7(14)5(4(2)13)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4+,12-6-
InChIKeyQDTSWKWODSPHLL-VULOCEMHSA-N
MW225.17 g/mol
LogP1.96
Rot. Bonds3

About ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (PubChem CID 135400355) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
PubChem CID135400355
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(/C(=O)OCC)=C(/C)O)\C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-3-15-7(14)5(4(2)13)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4+,12-6-
InChIKeyQDTSWKWODSPHLL-VULOCEMHSA-N
XLogP1.96
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (CID 135400355) is ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is [H]/N=C(C(/C(=O)OCC)=C(/C)O)\C(F)(F)F.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The InChIKey is QDTSWKWODSPHLL-VULOCEMHSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-3-15-7(14)5(4(2)13)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4+,12-6-.
What are the key properties of ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate has a molecular weight of 225.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 135400355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).