[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H9Cl2F3N2O3 — CID 24980272

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H9Cl2F3N2O3/c16-10-3-1-2-9(15(18,19)20)13(10)22-12(23)7-25-14(24)8-4-5-11(17)21-6-8/h1-6H,7H2,(H,22,23)
InChIKeyGWGZSZZODNGGOD-UHFFFAOYSA-N
MW393.15 g/mol
LogP4.20
Rot. Bonds4

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 24980272) has the molecular formula C15H9Cl2F3N2O3 and a molecular weight of 393.15 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID24980272
Molecular FormulaC15H9Cl2F3N2O3
Molecular Weight393.15 g/mol
Exact Mass391.99
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H9Cl2F3N2O3/c16-10-3-1-2-9(15(18,19)20)13(10)22-12(23)7-25-14(24)8-4-5-11(17)21-6-8/h1-6H,7H2,(H,22,23)
InChIKeyGWGZSZZODNGGOD-UHFFFAOYSA-N
XLogP4.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 54.20
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-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3997482
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 24980272) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is GWGZSZZODNGGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2O3/c16-10-3-1-2-9(15(18,19)20)13(10)22-12(23)7-25-14(24)8-4-5-11(17)21-6-8/h1-6H,7H2,(H,22,23).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 393.15 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24980272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).