[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate

C16H10F2N2O3 — CID 2371113

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H10F2N2O3/c17-11-5-6-12(13(18)7-11)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyJEILOJNMFMDTLS-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.63
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2371113) has the molecular formula C16H10F2N2O3 and a molecular weight of 316.26 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2371113
Molecular FormulaC16H10F2N2O3
Molecular Weight316.26 g/mol
Exact Mass316.07
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H10F2N2O3/c17-11-5-6-12(13(18)7-11)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyJEILOJNMFMDTLS-UHFFFAOYSA-N
XLogP2.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate 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 [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2371113) is [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is JEILOJNMFMDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O3/c17-11-5-6-12(13(18)7-11)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 316.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2371113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).