[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate

C14H9F3N2O6 — CID 2085751

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H9F3N2O6/c15-14(16,17)8-3-1-2-4-9(8)18-11(20)7-24-13(21)10-5-6-12(25-10)19(22)23/h1-6H,7H2,(H,18,20)
InChIKeyGNTSDUOWVUNNIT-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.00
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2085751) has the molecular formula C14H9F3N2O6 and a molecular weight of 358.23 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2085751
Molecular FormulaC14H9F3N2O6
Molecular Weight358.23 g/mol
Exact Mass358.04
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H9F3N2O6/c15-14(16,17)8-3-1-2-4-9(8)18-11(20)7-24-13(21)10-5-6-12(25-10)19(22)23/h1-6H,7H2,(H,18,20)
InChIKeyGNTSDUOWVUNNIT-UHFFFAOYSA-N
XLogP3.00
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.00
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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Related Compounds

5-nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 757090
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 2805919
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 799289
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
5-Nitro-n-phenylfuran-2-carboxamide
CID 221609
N-(3,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 756083

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate (CID 2085751) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is GNTSDUOWVUNNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O6/c15-14(16,17)8-3-1-2-4-9(8)18-11(20)7-24-13(21)10-5-6-12(25-10)19(22)23/h1-6H,7H2,(H,18,20).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 3.00, 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-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2085751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).