ethyl 2-(3,4-difluorophenyl)iminopropanoate

C11H11F2NO2 — CID 74889461

IUPACethyl 2-(3,4-difluorophenyl)iminopropanoate
SMILESCCOC(=O)/C(C)=N/c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2/c1-3-16-11(15)7(2)14-8-4-5-9(12)10(13)6-8/h4-6H,3H2,1-2H3/b14-7+
InChIKeyVUEJNEDOPPBIJJ-VGOFMYFVSA-N
MW227.21 g/mol
LogP2.62
Rot. Bonds3

About ethyl 2-(3,4-difluorophenyl)iminopropanoate

ethyl 2-(3,4-difluorophenyl)iminopropanoate (PubChem CID 74889461) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)iminopropanoate
PubChem CID74889461
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Nameethyl 2-(3,4-difluorophenyl)iminopropanoate
SMILESCCOC(=O)/C(C)=N/c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO2/c1-3-16-11(15)7(2)14-8-4-5-9(12)10(13)6-8/h4-6H,3H2,1-2H3/b14-7+
InChIKeyVUEJNEDOPPBIJJ-VGOFMYFVSA-N
XLogP2.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3,4-difluorophenyl)iminopropanoate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)iminopropanoate (CID 74889461) is ethyl 2-(3,4-difluorophenyl)iminopropanoate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)iminopropanoate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)iminopropanoate is CCOC(=O)/C(C)=N/c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)iminopropanoate?
The InChIKey is VUEJNEDOPPBIJJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-3-16-11(15)7(2)14-8-4-5-9(12)10(13)6-8/h4-6H,3H2,1-2H3/b14-7+.
What are the key properties of ethyl 2-(3,4-difluorophenyl)iminopropanoate?
ethyl 2-(3,4-difluorophenyl)iminopropanoate has a molecular weight of 227.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)iminopropanoate is sourced from PubChem (CID 74889461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).