[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate

C11H8ClF3N2O5 — CID 2437192

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NCC(F)(F)F
InChIInChI=1S/C11H8ClF3N2O5/c12-8-3-6(17(20)21)1-2-7(8)10(19)22-4-9(18)16-5-11(13,14)15/h1-3H,4-5H2,(H,16,18)
InChIKeyMNRSFNIPOMGCRG-UHFFFAOYSA-N
MW340.64 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2437192) has the molecular formula C11H8ClF3N2O5 and a molecular weight of 340.64 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate
PubChem CID2437192
Molecular FormulaC11H8ClF3N2O5
Molecular Weight340.64 g/mol
Exact Mass340.01
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NCC(F)(F)F
InChIInChI=1S/C11H8ClF3N2O5/c12-8-3-6(17(20)21)1-2-7(8)10(19)22-4-9(18)16-5-11(13,14)15/h1-3H,4-5H2,(H,16,18)
InChIKeyMNRSFNIPOMGCRG-UHFFFAOYSA-N
XLogP2.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 52.08
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] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate (CID 2437192) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is MNRSFNIPOMGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O5/c12-8-3-6(17(20)21)1-2-7(8)10(19)22-4-9(18)16-5-11(13,14)15/h1-3H,4-5H2,(H,16,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 340.64 g/mol, XLogP of 2.08, 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] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2437192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).