[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C17H12BrF3N2O5 — CID 4673786

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O5/c18-12-4-1-10(2-5-12)15(24)9-28-16(25)8-22-13-6-3-11(17(19,20)21)7-14(13)23(26)27/h1-7,22H,8-9H2
InChIKeyZTMYUHQNFUECDG-UHFFFAOYSA-N
MW461.19 g/mol
LogP4.21
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 4673786) has the molecular formula C17H12BrF3N2O5 and a molecular weight of 461.19 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID4673786
Molecular FormulaC17H12BrF3N2O5
Molecular Weight461.19 g/mol
Exact Mass459.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O5/c18-12-4-1-10(2-5-12)15(24)9-28-16(25)8-22-13-6-3-11(17(19,20)21)7-14(13)23(26)27/h1-7,22H,8-9H2
InChIKeyZTMYUHQNFUECDG-UHFFFAOYSA-N
XLogP4.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.19
LogP ≤ 54.21
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-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3663688
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 3450331
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16591950
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 4673786) is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is ZTMYUHQNFUECDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O5/c18-12-4-1-10(2-5-12)15(24)9-28-16(25)8-22-13-6-3-11(17(19,20)21)7-14(13)23(26)27/h1-7,22H,8-9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 461.19 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 4673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).