[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C10H5Cl4F3N2O3 — CID 2482621

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCC(F)(F)F
InChIInChI=1S/C10H5Cl4F3N2O3/c11-4-5(12)7(19-8(14)6(4)13)9(21)22-1-3(20)18-2-10(15,16)17/h1-2H2,(H,18,20)
InChIKeyJDKYWZISASYWRY-UHFFFAOYSA-N
MW399.97 g/mol
LogP3.53
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 2482621) has the molecular formula C10H5Cl4F3N2O3 and a molecular weight of 399.97 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID2482621
Molecular FormulaC10H5Cl4F3N2O3
Molecular Weight399.97 g/mol
Exact Mass397.90
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCC(F)(F)F
InChIInChI=1S/C10H5Cl4F3N2O3/c11-4-5(12)7(19-8(14)6(4)13)9(21)22-1-3(20)18-2-10(15,16)17/h1-2H2,(H,18,20)
InChIKeyJDKYWZISASYWRY-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 2482621) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is JDKYWZISASYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl4F3N2O3/c11-4-5(12)7(19-8(14)6(4)13)9(21)22-1-3(20)18-2-10(15,16)17/h1-2H2,(H,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 399.97 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 2482621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).