ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate

C16H20F2N2O3 — CID 132583776

IUPACethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C16H20F2N2O3/c1-3-23-15(21)16(17,18)14(13-6-4-12(2)5-7-13)19-20-8-10-22-11-9-20/h4-7H,3,8-11H2,1-2H3/b19-14+
InChIKeyNLKFTZHFNQAOAX-XMHGGMMESA-N
MW326.34 g/mol
LogP2.23
Rot. Bonds5

About ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate

ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate (PubChem CID 132583776) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate.

Molecular Properties

Compound Nameethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate
PubChem CID132583776
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nameethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C16H20F2N2O3/c1-3-23-15(21)16(17,18)14(13-6-4-12(2)5-7-13)19-20-8-10-22-11-9-20/h4-7H,3,8-11H2,1-2H3/b19-14+
InChIKeyNLKFTZHFNQAOAX-XMHGGMMESA-N
XLogP2.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate?
The IUPAC name of ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate (CID 132583776) is ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate.
What is the SMILES notation for ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate?
The canonical SMILES for ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate is CCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate?
The InChIKey is NLKFTZHFNQAOAX-XMHGGMMESA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-3-23-15(21)16(17,18)14(13-6-4-12(2)5-7-13)19-20-8-10-22-11-9-20/h4-7H,3,8-11H2,1-2H3/b19-14+.
What are the key properties of ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate?
ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate has a molecular weight of 326.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2,2-difluoro-3-(4-methylphenyl)-3-morpholin-4-yliminopropanoate is sourced from PubChem (CID 132583776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).