[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C15H11Cl2FN2O3 — CID 71823347

IUPAC[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-6-11(18)2-1-10(12)7-20-14(21)8-23-15(22)9-3-4-19-13(17)5-9/h1-6H,7-8H2,(H,20,21)
InChIKeyLFLJHKLWWMAKOW-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.00
Rot. Bonds5

About [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 71823347) has the molecular formula C15H11Cl2FN2O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
PubChem CID71823347
Molecular FormulaC15H11Cl2FN2O3
Molecular Weight357.17 g/mol
Exact Mass356.01
IUPAC Name[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-6-11(18)2-1-10(12)7-20-14(21)8-23-15(22)9-3-4-19-13(17)5-9/h1-6H,7-8H2,(H,20,21)
InChIKeyLFLJHKLWWMAKOW-UHFFFAOYSA-N
XLogP3.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823348
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823351
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2555023
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
CID 50926035
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804249
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 71823347) is [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is O=C(COC(=O)c1ccnc(Cl)c1)NCc1ccc(F)cc1Cl.
What is the InChIKey of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is LFLJHKLWWMAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O3/c16-12-6-11(18)2-1-10(12)7-20-14(21)8-23-15(22)9-3-4-19-13(17)5-9/h1-6H,7-8H2,(H,20,21).
What are the key properties of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 357.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 71823347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).