ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate

C16H20F3N3O4 — CID 144723042

IUPACethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate
SMILESCCOC(=O)/C(=N/NC(=O)C(C)C)c1ccc(C(F)(F)F)nc1COC
InChIInChI=1S/C16H20F3N3O4/c1-5-26-15(24)13(21-22-14(23)9(2)3)10-6-7-12(16(17,18)19)20-11(10)8-25-4/h6-7,9H,5,8H2,1-4H3,(H,22,23)/b21-13+
InChIKeyJCYRDXDCQGCBRD-FYJGNVAPSA-N
MW375.35 g/mol
LogP2.29
Rot. Bonds7

About ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate

ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate (PubChem CID 144723042) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate
PubChem CID144723042
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nameethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate
SMILESCCOC(=O)/C(=N/NC(=O)C(C)C)c1ccc(C(F)(F)F)nc1COC
InChIInChI=1S/C16H20F3N3O4/c1-5-26-15(24)13(21-22-14(23)9(2)3)10-6-7-12(16(17,18)19)20-11(10)8-25-4/h6-7,9H,5,8H2,1-4H3,(H,22,23)/b21-13+
InChIKeyJCYRDXDCQGCBRD-FYJGNVAPSA-N
XLogP2.29
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate?
The IUPAC name of ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate (CID 144723042) is ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate?
The canonical SMILES for ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate is CCOC(=O)/C(=N/NC(=O)C(C)C)c1ccc(C(F)(F)F)nc1COC.
What is the InChIKey of ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate?
The InChIKey is JCYRDXDCQGCBRD-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-5-26-15(24)13(21-22-14(23)9(2)3)10-6-7-12(16(17,18)19)20-11(10)8-25-4/h6-7,9H,5,8H2,1-4H3,(H,22,23)/b21-13+.
What are the key properties of ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate?
ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate has a molecular weight of 375.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylpropanoylhydrazinylidene)acetate is sourced from PubChem (CID 144723042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).