(E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine

C17H9F7N4O — CID 139222760

About (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine

(E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222760) has the molecular formula C17H9F7N4O and a molecular weight of 418.27 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 139222760
• Molecular Formula: C17H9F7N4O
• Molecular Weight: 418.27 g/mol
• Exact Mass: 418.07
• IUPAC Name: (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
• SMILES: Fc1ccc(/C=N/n2c(Oc3cccc(C(F)(F)F)c3)nnc2C(F)(F)F)cc1
• InChI: InChI=1S/C17H9F7N4O/c18-12-6-4-10(5-7-12)9-25-28-14(17(22,23)24)26-27-15(28)29-13-3-1-2-11(8-13)16(19,20)21/h1-9H/b25-9+
• InChIKey: IBFHKNQAHSNIFX-YCPBAFNGSA-N
• XLogP: 5.13
• TPSA: 52.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.27
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222760) is (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is Fc1ccc(/C=N/n2c(Oc3cccc(C(F)(F)F)c3)nnc2C(F)(F)F)cc1.

What is the InChIKey of (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?

The InChIKey is IBFHKNQAHSNIFX-YCPBAFNGSA-N. The full InChI is InChI=1S/C17H9F7N4O/c18-12-6-4-10(5-7-12)9-25-28-14(17(22,23)24)26-27-15(28)29-13-3-1-2-11(8-13)16(19,20)21/h1-9H/b25-9+.

What are the key properties of (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?

(E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 418.27 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).