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

C11H9F3N2O5 — CID 2436960

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCC(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-1-3-8(4-2-7)16(19)20/h1-4H,5-6H2,(H,15,17)
InChIKeyPTJSUDMEPXSXQZ-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.43
Rot. Bonds5

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate (PubChem CID 2436960) 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] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate
PubChem CID2436960
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCC(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-1-3-8(4-2-7)16(19)20/h1-4H,5-6H2,(H,15,17)
InChIKeyPTJSUDMEPXSXQZ-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'}

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
Benzoic acid, p-nitro-, fluoroacetylmethyl ester
CID 44081
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate
CID 2364456
2-(Benzylamino)-2-oxoethyl 4-(acetylamino)benzoate
CID 2429104
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2437983
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3434588
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 3459947

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate (CID 2436960) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate?
The InChIKey is PTJSUDMEPXSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c12-11(13,14)6-15-9(17)5-21-10(18)7-1-3-8(4-2-7)16(19)20/h1-4H,5-6H2,(H,15,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-nitrobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-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] 4-nitrobenzoate is sourced from PubChem (CID 2436960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).