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

C17H9BrF6N4O — CID 139222758

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

(E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222758) has the molecular formula C17H9BrF6N4O and a molecular weight of 479.18 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 139222758
• Molecular Formula: C17H9BrF6N4O
• Molecular Weight: 479.18 g/mol
• Exact Mass: 477.99
• IUPAC Name: (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
• SMILES: FC(F)(F)c1cccc(Oc2nnc(C(F)(F)F)n2/N=C/c2ccccc2Br)c1
• InChI: InChI=1S/C17H9BrF6N4O/c18-13-7-2-1-4-10(13)9-25-28-14(17(22,23)24)26-27-15(28)29-12-6-3-5-11(8-12)16(19,20)21/h1-9H/b25-9+
• InChIKey: OJUGLUVRRHFUPW-YCPBAFNGSA-N
• XLogP: 5.75
• 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	479.18
LogP ≤ 5	5.75
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-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222758) is (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is FC(F)(F)c1cccc(Oc2nnc(C(F)(F)F)n2/N=C/c2ccccc2Br)c1.

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

The InChIKey is OJUGLUVRRHFUPW-YCPBAFNGSA-N. The full InChI is InChI=1S/C17H9BrF6N4O/c18-13-7-2-1-4-10(13)9-25-28-14(17(22,23)24)26-27-15(28)29-12-6-3-5-11(8-12)16(19,20)21/h1-9H/b25-9+.

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

(E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 479.18 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).