[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C16H9ClF2N2O3 — CID 7382609

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H9ClF2N2O3/c17-11-6-13(19)12(18)5-10(11)16(23)24-8-15(22)21-14-4-2-1-3-9(14)7-20/h1-6H,8H2,(H,21,22)
InChIKeyWQTRILNIYONPRG-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.29
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7382609) has the molecular formula C16H9ClF2N2O3 and a molecular weight of 350.71 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7382609
Molecular FormulaC16H9ClF2N2O3
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H9ClF2N2O3/c17-11-6-13(19)12(18)5-10(11)16(23)24-8-15(22)21-14-4-2-1-3-9(14)7-20/h1-6H,8H2,(H,21,22)
InChIKeyWQTRILNIYONPRG-UHFFFAOYSA-N
XLogP3.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 29434502
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522846
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 7382609) is [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is WQTRILNIYONPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N2O3/c17-11-6-13(19)12(18)5-10(11)16(23)24-8-15(22)21-14-4-2-1-3-9(14)7-20/h1-6H,8H2,(H,21,22).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 350.71 g/mol, XLogP of 3.29, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7382609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).