ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate

C12H12F2N2O2 — CID 169172940

IUPACethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)=C/N
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-3-9(13)5-10(11)14/h3-7H,2,15H2,1H3/b8-6+,16-7+
InChIKeyXXVSQOOVWPURAE-GKQUSARFSA-N
MW254.24 g/mol
LogP2.07
Rot. Bonds4

About ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate

ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate (PubChem CID 169172940) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate
PubChem CID169172940
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)=C/N
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-3-9(13)5-10(11)14/h3-7H,2,15H2,1H3/b8-6+,16-7+
InChIKeyXXVSQOOVWPURAE-GKQUSARFSA-N
XLogP2.07
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate (CID 169172940) is ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)=C/N.
What is the InChIKey of ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate?
The InChIKey is XXVSQOOVWPURAE-GKQUSARFSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-3-9(13)5-10(11)14/h3-7H,2,15H2,1H3/b8-6+,16-7+.
What are the key properties of ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate?
ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate has a molecular weight of 254.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 169172940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).