[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate

C16H10F2N2O3 — CID 126208095

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C16H10F2N2O3/c17-11-2-4-12(5-3-11)20-15(21)9-23-16(22)13-6-1-10(8-19)7-14(13)18/h1-7H,9H2,(H,20,21)
InChIKeyOVADXBDWDHJDDM-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.63
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate (PubChem CID 126208095) has the molecular formula C16H10F2N2O3 and a molecular weight of 316.26 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
PubChem CID126208095
Molecular FormulaC16H10F2N2O3
Molecular Weight316.26 g/mol
Exact Mass316.07
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C16H10F2N2O3/c17-11-2-4-12(5-3-11)20-15(21)9-23-16(22)13-6-1-10(8-19)7-14(13)18/h1-7H,9H2,(H,20,21)
InChIKeyOVADXBDWDHJDDM-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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878238

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate (CID 126208095) is [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The InChIKey is OVADXBDWDHJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O3/c17-11-2-4-12(5-3-11)20-15(21)9-23-16(22)13-6-1-10(8-19)7-14(13)18/h1-7H,9H2,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate 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-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate is sourced from PubChem (CID 126208095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).