ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate

C17H16F3N3O5 — CID 143481972

IUPACethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(Oc2ccc([N+](=O)[O-])c(C)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O5/c1-3-27-16(24)9-21-13-5-4-11(8-12(13)17(18,19)20)28-15-7-6-14(23(25)26)10(2)22-15/h4-8,21H,3,9H2,1-2H3
InChIKeyPXJRYNBXPKUGJC-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate

ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate (PubChem CID 143481972) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate
PubChem CID143481972
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Nameethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(Oc2ccc([N+](=O)[O-])c(C)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O5/c1-3-27-16(24)9-21-13-5-4-11(8-12(13)17(18,19)20)28-15-7-6-14(23(25)26)10(2)22-15/h4-8,21H,3,9H2,1-2H3
InChIKeyPXJRYNBXPKUGJC-UHFFFAOYSA-N
XLogP4.08
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
6-(4-iodophenoxy)-2-methyl-3-nitropyridine
CID 80719025
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 126694851
ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate
CID 58905690
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 37175471
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
CID 139934984
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
5-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate (CID 143481972) is ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate is CCOC(=O)CNc1ccc(Oc2ccc([N+](=O)[O-])c(C)n2)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate?
The InChIKey is PXJRYNBXPKUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c1-3-27-16(24)9-21-13-5-4-11(8-12(13)17(18,19)20)28-15-7-6-14(23(25)26)10(2)22-15/h4-8,21H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate?
ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate has a molecular weight of 399.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 143481972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).