ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate

C13H12Cl3FN2O3 — CID 54566396

IUPACethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(/C=N/CCF)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3FN2O3/c1-2-22-13(21)8(5-18-4-3-17)11(20)7-6-19-12(16)10(15)9(7)14/h5-6,8H,2-4H2,1H3/b18-5+
InChIKeyZUCVKVQIBKRXQL-BLLMUTORSA-N
MW369.61 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate

ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate (PubChem CID 54566396) has the molecular formula C13H12Cl3FN2O3 and a molecular weight of 369.61 g/mol. Its IUPAC name is ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
PubChem CID54566396
Molecular FormulaC13H12Cl3FN2O3
Molecular Weight369.61 g/mol
Exact Mass367.99
IUPAC Nameethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(/C=N/CCF)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3FN2O3/c1-2-22-13(21)8(5-18-4-3-17)11(20)7-6-19-12(16)10(15)9(7)14/h5-6,8H,2-4H2,1H3/b18-5+
InChIKeyZUCVKVQIBKRXQL-BLLMUTORSA-N
XLogP3.44
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The IUPAC name of ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate (CID 54566396) is ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate is CCOC(=O)C(/C=N/CCF)C(=O)c1cnc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The InChIKey is ZUCVKVQIBKRXQL-BLLMUTORSA-N. The full InChI is InChI=1S/C13H12Cl3FN2O3/c1-2-22-13(21)8(5-18-4-3-17)11(20)7-6-19-12(16)10(15)9(7)14/h5-6,8H,2-4H2,1H3/b18-5+.
What are the key properties of ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate has a molecular weight of 369.61 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate is sourced from PubChem (CID 54566396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).