(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

C27H21F5N2O — CID 93116593

About (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 93116593) has the molecular formula C27H21F5N2O and a molecular weight of 484.47 g/mol. Its IUPAC name is (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

• Compound Name: (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
• PubChem CID: 93116593
• Molecular Formula: C27H21F5N2O
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.16
• IUPAC Name: (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
• SMILES: C/C(=N\OCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C
• InChI: InChI=1S/C27H21F5N2O/c1-17(33-35-16-19-6-5-7-21(14-19)27(30,31)32)23-15-26(20-10-12-22(28)13-11-20)34(18(23)2)25-9-4-3-8-24(25)29/h3-15H,16H2,1-2H3/b33-17+
• InChIKey: SOTUBSIPGZAEDT-ATZGPIRCSA-N
• XLogP: 7.69
• TPSA: 26.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The IUPAC name of (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 93116593) is (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.

What is the SMILES notation for (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The canonical SMILES for (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is C/C(=N\OCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C.

What is the InChIKey of (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The InChIKey is SOTUBSIPGZAEDT-ATZGPIRCSA-N. The full InChI is InChI=1S/C27H21F5N2O/c1-17(33-35-16-19-6-5-7-21(14-19)27(30,31)32)23-15-26(20-10-12-22(28)13-11-20)34(18(23)2)25-9-4-3-8-24(25)29/h3-15H,16H2,1-2H3/b33-17+.

What are the key properties of (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 484.47 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 93116593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).