ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate

C13H13FN2O3 — CID 79952676

IUPACethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H13FN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-10(14)7-9(11)8-15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyONOUVLPHZWNIPR-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.98
Rot. Bonds5

About ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate

ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate (PubChem CID 79952676) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
PubChem CID79952676
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Nameethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H13FN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-10(14)7-9(11)8-15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyONOUVLPHZWNIPR-UHFFFAOYSA-N
XLogP1.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyano-4-fluorophenyl)-4-ethoxybutanamide
CID 79954693
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
N-(2-cyano-4-fluorophenyl)-3-propoxypropanamide
CID 82015415
4-amino-N-(2-cyano-4-fluorophenyl)-4-methylpentanamide
CID 82015813
N-(2-cyano-4-fluorophenyl)-3-sulfanylpropanamide
CID 107033592
N-(2-cyano-4-fluorophenyl)-5-hydroxypentanamide
CID 82684893
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
N-(2-cyano-4-fluorophenyl)-4-phenylbutanamide
CID 79954684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate (CID 79952676) is ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate?
The InChIKey is ONOUVLPHZWNIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-10(14)7-9(11)8-15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate?
ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate has a molecular weight of 264.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 79952676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).