[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate

C13H7F3N2O6 — CID 2088077

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3N2O6/c14-6-1-2-7(12(16)11(6)15)17-9(19)5-23-13(20)8-3-4-10(24-8)18(21)22/h1-4H,5H2,(H,17,19)
InChIKeyVDEIKMUQOGQIQU-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.40
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2088077) has the molecular formula C13H7F3N2O6 and a molecular weight of 344.20 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2088077
Molecular FormulaC13H7F3N2O6
Molecular Weight344.20 g/mol
Exact Mass344.03
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3N2O6/c14-6-1-2-7(12(16)11(6)15)17-9(19)5-23-13(20)8-3-4-10(24-8)18(21)22/h1-4H,5H2,(H,17,19)
InChIKeyVDEIKMUQOGQIQU-UHFFFAOYSA-N
XLogP2.40
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate (CID 2088077) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is VDEIKMUQOGQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O6/c14-6-1-2-7(12(16)11(6)15)17-9(19)5-23-13(20)8-3-4-10(24-8)18(21)22/h1-4H,5H2,(H,17,19).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 344.20 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2088077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).