[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate

C11H9F3N2O5 — CID 2445384

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-2-1-3-8(4-7)16(19)20/h1-4H,5-6H2,(H,15,17)
InChIKeyIZFNWPMWYQFGOQ-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.43
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate (PubChem CID 2445384) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate
PubChem CID2445384
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-2-1-3-8(4-7)16(19)20/h1-4H,5-6H2,(H,15,17)
InChIKeyIZFNWPMWYQFGOQ-UHFFFAOYSA-N
XLogP1.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate (CID 2445384) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate?
The InChIKey is IZFNWPMWYQFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-2-1-3-8(4-7)16(19)20/h1-4H,5-6H2,(H,15,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate has a molecular weight of 306.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 2445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).