[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C14H9Cl2FN2O3 — CID 2592185

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H9Cl2FN2O3/c15-9-2-3-11(10(17)5-9)19-13(20)7-22-14(21)8-1-4-12(16)18-6-8/h1-6H,7H2,(H,19,20)
InChIKeyCQMPTUHMBLXEHT-UHFFFAOYSA-N
MW343.14 g/mol
LogP3.32
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2592185) has the molecular formula C14H9Cl2FN2O3 and a molecular weight of 343.14 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2592185
Molecular FormulaC14H9Cl2FN2O3
Molecular Weight343.14 g/mol
Exact Mass342.00
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H9Cl2FN2O3/c15-9-2-3-11(10(17)5-9)19-13(20)7-22-14(21)8-1-4-12(16)18-6-8/h1-6H,7H2,(H,19,20)
InChIKeyCQMPTUHMBLXEHT-UHFFFAOYSA-N
XLogP3.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 53.32
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-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588489
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544807
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46519896
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2592185) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is CQMPTUHMBLXEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O3/c15-9-2-3-11(10(17)5-9)19-13(20)7-22-14(21)8-1-4-12(16)18-6-8/h1-6H,7H2,(H,19,20).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 343.14 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2592185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).