ethyl 3-benzylimino-2,4-difluorobutanoate

C13H15F2NO2 — CID 54462749

IUPACethyl 3-benzylimino-2,4-difluorobutanoate
SMILESCCOC(=O)C(F)/C(CF)=N/Cc1ccccc1
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)12(15)11(8-14)16-9-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/b16-11+
InChIKeyXCSWIOJETSTFSG-LFIBNONCSA-N
MW255.26 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3-benzylimino-2,4-difluorobutanoate

ethyl 3-benzylimino-2,4-difluorobutanoate (PubChem CID 54462749) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl 3-benzylimino-2,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 3-benzylimino-2,4-difluorobutanoate
PubChem CID54462749
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl 3-benzylimino-2,4-difluorobutanoate
SMILESCCOC(=O)C(F)/C(CF)=N/Cc1ccccc1
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)12(15)11(8-14)16-9-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/b16-11+
InChIKeyXCSWIOJETSTFSG-LFIBNONCSA-N
XLogP2.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-benzylimino-2,4-difluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylimino-2,4-difluorobutanoate?
The IUPAC name of ethyl 3-benzylimino-2,4-difluorobutanoate (CID 54462749) is ethyl 3-benzylimino-2,4-difluorobutanoate.
What is the SMILES notation for ethyl 3-benzylimino-2,4-difluorobutanoate?
The canonical SMILES for ethyl 3-benzylimino-2,4-difluorobutanoate is CCOC(=O)C(F)/C(CF)=N/Cc1ccccc1.
What is the InChIKey of ethyl 3-benzylimino-2,4-difluorobutanoate?
The InChIKey is XCSWIOJETSTFSG-LFIBNONCSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-18-13(17)12(15)11(8-14)16-9-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/b16-11+.
What are the key properties of ethyl 3-benzylimino-2,4-difluorobutanoate?
ethyl 3-benzylimino-2,4-difluorobutanoate has a molecular weight of 255.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylimino-2,4-difluorobutanoate is sourced from PubChem (CID 54462749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).