[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

C16H10ClFN2O3 — CID 8619878

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-6-13(18)12(7-11)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyRFZTVNUGQJRKBH-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.15
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8619878) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8619878
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-6-13(18)12(7-11)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyRFZTVNUGQJRKBH-UHFFFAOYSA-N
XLogP3.15
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522846
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619913
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8619878) is [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is RFZTVNUGQJRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-11-5-6-13(18)12(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] 5-chloro-2-fluorobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 332.72 g/mol, XLogP of 3.15, 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] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).