[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C12H10ClFN2O3 — CID 8764105

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O3/c13-10-6-8(14)2-3-9(10)12(18)19-7-11(17)16-5-1-4-15/h2-3,6H,1,5,7H2,(H,16,17)
InChIKeyRLPZXMZOGICYFG-UHFFFAOYSA-N
MW284.67 g/mol
LogP1.67
Rot. Bonds5

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 8764105) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID8764105
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O3/c13-10-6-8(14)2-3-9(10)12(18)19-7-11(17)16-5-1-4-15/h2-3,6H,1,5,7H2,(H,16,17)
InChIKeyRLPZXMZOGICYFG-UHFFFAOYSA-N
XLogP1.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2353255
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609118
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 8764105) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is N#CCCNC(=O)COC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is RLPZXMZOGICYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c13-10-6-8(14)2-3-9(10)12(18)19-7-11(17)16-5-1-4-15/h2-3,6H,1,5,7H2,(H,16,17).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 284.67 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).