diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate

C15H15F4NO4 — CID 91409213

IUPACdiethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1F)C(=O)OCC
InChIInChI=1S/C15H15F4NO4/c1-3-23-13(21)9(14(22)24-4-2)8-20-11-7-5-6-10(12(11)16)15(17,18)19/h5-9H,3-4H2,1-2H3/b20-8+
InChIKeyFXHONGGJMBLJBL-DNTJNYDQSA-N
MW349.28 g/mol
LogP3.29
Rot. Bonds6

About diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate

diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate (PubChem CID 91409213) has the molecular formula C15H15F4NO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate
PubChem CID91409213
Molecular FormulaC15H15F4NO4
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Namediethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1F)C(=O)OCC
InChIInChI=1S/C15H15F4NO4/c1-3-23-13(21)9(14(22)24-4-2)8-20-11-7-5-6-10(12(11)16)15(17,18)19/h5-9H,3-4H2,1-2H3/b20-8+
InChIKeyFXHONGGJMBLJBL-DNTJNYDQSA-N
XLogP3.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate (CID 91409213) is diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate?
The InChIKey is FXHONGGJMBLJBL-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H15F4NO4/c1-3-23-13(21)9(14(22)24-4-2)8-20-11-7-5-6-10(12(11)16)15(17,18)19/h5-9H,3-4H2,1-2H3/b20-8+.
What are the key properties of diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate?
diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate has a molecular weight of 349.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-fluoro-3-(trifluoromethyl)phenyl]iminomethyl]propanedioate is sourced from PubChem (CID 91409213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).