[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate

C12H11F3N2O6 — CID 2562080

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O6/c1-22-9-3-2-7(4-8(9)17(20)21)11(19)23-5-10(18)16-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,18)
InChIKeyBFMLENALVZRDPN-UHFFFAOYSA-N
MW336.22 g/mol
LogP1.44
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2562080) has the molecular formula C12H11F3N2O6 and a molecular weight of 336.22 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2562080
Molecular FormulaC12H11F3N2O6
Molecular Weight336.22 g/mol
Exact Mass336.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O6/c1-22-9-3-2-7(4-8(9)17(20)21)11(19)23-5-10(18)16-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,18)
InChIKeyBFMLENALVZRDPN-UHFFFAOYSA-N
XLogP1.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 51.44
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-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
CID 114383455
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate (CID 2562080) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is BFMLENALVZRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O6/c1-22-9-3-2-7(4-8(9)17(20)21)11(19)23-5-10(18)16-6-12(13,14)15/h2-4H,5-6H2,1H3,(H,16,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 336.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2562080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).