[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C18H15F3N2O6 — CID 7853890

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O6/c1-11-4-2-7-14(23(26)27)17(11)22-15(24)9-29-16(25)10-28-13-6-3-5-12(8-13)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyZUSDRLFJSCAWEB-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.48
Rot. Bonds7

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 7853890) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID7853890
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O6/c1-11-4-2-7-14(23(26)27)17(11)22-15(24)9-29-16(25)10-28-13-6-3-5-12(8-13)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyZUSDRLFJSCAWEB-UHFFFAOYSA-N
XLogP3.48
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.48
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-(2,3-dimethylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853946
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9393928
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853960
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696968
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 7853890) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is ZUSDRLFJSCAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6/c1-11-4-2-7-14(23(26)27)17(11)22-15(24)9-29-16(25)10-28-13-6-3-5-12(8-13)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 412.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 7853890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).