[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate

C9H7F3N2O6 — CID 2640247

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCC(F)(F)F
InChIInChI=1S/C9H7F3N2O6/c10-9(11,12)4-13-6(15)3-19-8(16)5-1-2-7(20-5)14(17)18/h1-2H,3-4H2,(H,13,15)
InChIKeyUSSDSEFAZSRYQJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.02
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2640247) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2640247
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCC(F)(F)F
InChIInChI=1S/C9H7F3N2O6/c10-9(11,12)4-13-6(15)3-19-8(16)5-1-2-7(20-5)14(17)18/h1-2H,3-4H2,(H,13,15)
InChIKeyUSSDSEFAZSRYQJ-UHFFFAOYSA-N
XLogP1.02
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 2640247) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is USSDSEFAZSRYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c10-9(11,12)4-13-6(15)3-19-8(16)5-1-2-7(20-5)14(17)18/h1-2H,3-4H2,(H,13,15).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2640247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).