ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate

C16H14ClF3N2O3 — CID 155925406

IUPACethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate
SMILESCCOOC(=O)c1ccc(C(F)(F)F)nc1Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H14ClF3N2O3/c1-3-24-25-15(23)11-6-7-13(16(18,19)20)22-14(11)21-12-8-10(17)5-4-9(12)2/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyIVYHEDZVTGIJIL-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.91
Rot. Bonds5

About ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate

ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate (PubChem CID 155925406) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate
PubChem CID155925406
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Nameethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate
SMILESCCOOC(=O)c1ccc(C(F)(F)F)nc1Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H14ClF3N2O3/c1-3-24-25-15(23)11-6-7-13(16(18,19)20)22-14(11)21-12-8-10(17)5-4-9(12)2/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyIVYHEDZVTGIJIL-UHFFFAOYSA-N
XLogP4.91
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(5-Chloro-2-methyl-anilino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 24204601
(4-Chlorophenyl) 2-(5-chloro-2-methyl-anilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 24204990
Ethyl 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylpyridine-3-carboxylate
CID 57393375
Ethyl 2-anilino-4-(4-chlorophenyl)-6-phenylpyridine-3-carboxylate
CID 57395093
Ethyl 4-(4-chlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate
CID 57395094
Nicotinic acid, 6-methyl-2-(3'-trifluoromethylanilino)-
CID 41115
(3-Chlorophenyl) 2-(5-chloro-2-methyl-anilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 24204984
(4-Methoxyphenyl) 2-(5-chloro-2-methyl-anilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 24205977
Ethyl 2-(4-chloroanilino)-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110894
2-(5-Chloro-2-methyl-anilino)-6-(trifluoromethyl)pyridine-3-carbohydroxamic acid
CID 45028252
2-(5-chloro-2-methyl-anilino)-N-(3-chlorophenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 155925550
Ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate?
The IUPAC name of ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate (CID 155925406) is ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate.
What is the SMILES notation for ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate?
The canonical SMILES for ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate is CCOOC(=O)c1ccc(C(F)(F)F)nc1Nc1cc(Cl)ccc1C.
What is the InChIKey of ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate?
The InChIKey is IVYHEDZVTGIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-3-24-25-15(23)11-6-7-13(16(18,19)20)22-14(11)21-12-8-10(17)5-4-9(12)2/h4-8H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate?
ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate has a molecular weight of 374.75 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)pyridine-3-carboperoxoate is sourced from PubChem (CID 155925406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).