[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate

C14H9F3N2O6 — CID 4851597

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3N2O6/c15-14(16,17)8-1-3-9(4-2-8)18-11(20)7-24-13(21)10-5-6-12(25-10)19(22)23/h1-6H,7H2,(H,18,20)
InChIKeyQOVNKNKUXAIAMU-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.00
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 4851597) has the molecular formula C14H9F3N2O6 and a molecular weight of 358.23 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
PubChem CID4851597
Molecular FormulaC14H9F3N2O6
Molecular Weight358.23 g/mol
Exact Mass358.04
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3N2O6/c15-14(16,17)8-1-3-9(4-2-8)18-11(20)7-24-13(21)10-5-6-12(25-10)19(22)23/h1-6H,7H2,(H,18,20)
InChIKeyQOVNKNKUXAIAMU-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

[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-oxo-2-(prop-2-enylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2689889
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619780
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate (CID 4851597) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QOVNKNKUXAIAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O6/c15-14(16,17)8-1-3-9(4-2-8)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-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-[4-(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-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 4851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).