[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate

C10H8ClF3N2O3 — CID 2445173

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCC(F)(F)F
InChIInChI=1S/C10H8ClF3N2O3/c11-7-2-1-6(3-15-7)9(18)19-4-8(17)16-5-10(12,13)14/h1-3H,4-5H2,(H,16,17)
InChIKeyAQJPIHBRUJQBCS-UHFFFAOYSA-N
MW296.63 g/mol
LogP1.57
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2445173) has the molecular formula C10H8ClF3N2O3 and a molecular weight of 296.63 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID2445173
Molecular FormulaC10H8ClF3N2O3
Molecular Weight296.63 g/mol
Exact Mass296.02
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCC(F)(F)F
InChIInChI=1S/C10H8ClF3N2O3/c11-7-2-1-6(3-15-7)9(18)19-4-8(17)16-5-10(12,13)14/h1-3H,4-5H2,(H,16,17)
InChIKeyAQJPIHBRUJQBCS-UHFFFAOYSA-N
XLogP1.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 51.57
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-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2589684
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate (CID 2445173) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is AQJPIHBRUJQBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3/c11-7-2-1-6(3-15-7)9(18)19-4-8(17)16-5-10(12,13)14/h1-3H,4-5H2,(H,16,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 296.63 g/mol, XLogP of 1.57, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2445173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).