[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate

C15H11F3N2O6 — CID 4797640

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O6/c1-8(25-14(22)11-5-6-12(26-11)20(23)24)13(21)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyHIFBWOANOVPKJC-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.39
Rot. Bonds5

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 4797640) has the molecular formula C15H11F3N2O6 and a molecular weight of 372.26 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID4797640
Molecular FormulaC15H11F3N2O6
Molecular Weight372.26 g/mol
Exact Mass372.06
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O6/c1-8(25-14(22)11-5-6-12(26-11)20(23)24)13(21)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyHIFBWOANOVPKJC-UHFFFAOYSA-N
XLogP3.39
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.39
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 [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate (CID 4797640) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is HIFBWOANOVPKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O6/c1-8(25-14(22)11-5-6-12(26-11)20(23)24)13(21)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H,19,21).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 4797640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).