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

C17H14F4N2O2 — CID 91743651

IUPACethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate
SMILESCCOC(=O)C/C(=N/c1ccc(F)cc1F)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F4N2O2/c1-2-25-17(24)9-16(22-14-5-3-10(18)7-12(14)20)23-15-6-4-11(19)8-13(15)21/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyXOYVJTQLOVVGLO-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate (PubChem CID 91743651) has the molecular formula C17H14F4N2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate
PubChem CID91743651
Molecular FormulaC17H14F4N2O2
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Nameethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate
SMILESCCOC(=O)C/C(=N/c1ccc(F)cc1F)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F4N2O2/c1-2-25-17(24)9-16(22-14-5-3-10(18)7-12(14)20)23-15-6-4-11(19)8-13(15)21/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyXOYVJTQLOVVGLO-UHFFFAOYSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697649
2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium
CID 161405153
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
2-(ethylamino)ethyl N-(2,4-difluorophenyl)carbamate
CID 79337416
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate?
The IUPAC name of ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate (CID 91743651) is ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate.
What is the SMILES notation for ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate?
The canonical SMILES for ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate is CCOC(=O)C/C(=N/c1ccc(F)cc1F)Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate?
The InChIKey is XOYVJTQLOVVGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2/c1-2-25-17(24)9-16(22-14-5-3-10(18)7-12(14)20)23-15-6-4-11(19)8-13(15)21/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate?
ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate has a molecular weight of 354.30 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate is sourced from PubChem (CID 91743651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).