ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

C10H14F3NO4 — CID 149163547

IUPACethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)COCC)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-3-17-5-6(15)7(9(16)18-4-2)8(14)10(11,12)13/h14-15H,3-5H2,1-2H3/b7-6?,14-8-
InChIKeyOWEZFDCRMQGQSZ-COERGPRWSA-N
MW269.22 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (PubChem CID 149163547) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
PubChem CID149163547
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Nameethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)COCC)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-3-17-5-6(15)7(9(16)18-4-2)8(14)10(11,12)13/h14-15H,3-5H2,1-2H3/b7-6?,14-8-
InChIKeyOWEZFDCRMQGQSZ-COERGPRWSA-N
XLogP1.98
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The IUPAC name of ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (CID 149163547) is ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The canonical SMILES for ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(O)COCC)C(F)(F)F.
What is the InChIKey of ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The InChIKey is OWEZFDCRMQGQSZ-COERGPRWSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-3-17-5-6(15)7(9(16)18-4-2)8(14)10(11,12)13/h14-15H,3-5H2,1-2H3/b7-6?,14-8-.
What are the key properties of ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate has a molecular weight of 269.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 149163547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).