methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C10H9F3N2O4 — CID 2914645

IUPACmethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-19-9(16)5-14-7-3-2-6(10(11,12)13)4-8(7)15(17)18/h2-4,14H,5H2,1H3
InChIKeyGOHCTKOJCLFFQD-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.20
Rot. Bonds4

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

methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 2914645) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID2914645
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-19-9(16)5-14-7-3-2-6(10(11,12)13)4-8(7)15(17)18/h2-4,14H,5H2,1H3
InChIKeyGOHCTKOJCLFFQD-UHFFFAOYSA-N
XLogP2.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.20
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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Related Compounds

(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18226852
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
CID 55405642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 2914645) is methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is GOHCTKOJCLFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-19-9(16)5-14-7-3-2-6(10(11,12)13)4-8(7)15(17)18/h2-4,14H,5H2,1H3.
What are the key properties of methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 278.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 2914645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).