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

C17H22F2N2O3 — CID 132583779

IUPACethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H22F2N2O3/c1-4-24-16(22)17(18,19)15(20-21-7-9-23-10-8-21)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3/b20-15+
InChIKeyNCQQHWYTKLJWHM-HMMYKYKNSA-N
MW340.37 g/mol
LogP2.54
Rot. Bonds5

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

ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate (PubChem CID 132583779) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate
PubChem CID132583779
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nameethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H22F2N2O3/c1-4-24-16(22)17(18,19)15(20-21-7-9-23-10-8-21)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3/b20-15+
InChIKeyNCQQHWYTKLJWHM-HMMYKYKNSA-N
XLogP2.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.54
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)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate?
The IUPAC name of ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate (CID 132583779) is ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate.
What is the SMILES notation for ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate?
The canonical SMILES for ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate is CCOC(=O)C(F)(F)/C(=N/N1CCOCC1)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate?
The InChIKey is NCQQHWYTKLJWHM-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-4-24-16(22)17(18,19)15(20-21-7-9-23-10-8-21)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3/b20-15+.
What are the key properties of ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate?
ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate has a molecular weight of 340.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(3,4-dimethylphenyl)-2,2-difluoro-3-morpholin-4-yliminopropanoate is sourced from PubChem (CID 132583779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).