ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate

C11H8F2N2O3 — CID 169035978

IUPACethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C#N)c(F)cc1F
InChIInChI=1S/C11H8F2N2O3/c1-2-18-11(17)10(16)15-9-3-6(5-14)7(12)4-8(9)13/h3-4H,2H2,1H3,(H,15,16)
InChIKeyYTFBQKKPIMTDNX-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.34
Rot. Bonds2

About ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate

ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate (PubChem CID 169035978) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
PubChem CID169035978
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Nameethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C#N)c(F)cc1F
InChIInChI=1S/C11H8F2N2O3/c1-2-18-11(17)10(16)15-9-3-6(5-14)7(12)4-8(9)13/h3-4H,2H2,1H3,(H,15,16)
InChIKeyYTFBQKKPIMTDNX-UHFFFAOYSA-N
XLogP1.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate
CID 12715741
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
CID 107593469
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
CID 107595257
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate (CID 169035978) is ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C#N)c(F)cc1F.
What is the InChIKey of ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate?
The InChIKey is YTFBQKKPIMTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-2-18-11(17)10(16)15-9-3-6(5-14)7(12)4-8(9)13/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate?
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate has a molecular weight of 254.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate is sourced from PubChem (CID 169035978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).