2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H16BrCl3F3NO — CID 90248329

About 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90248329) has the molecular formula C22H16BrCl3F3NO and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90248329
• Molecular Formula: C22H16BrCl3F3NO
• Molecular Weight: 553.63 g/mol
• Exact Mass: 550.94
• IUPAC Name: 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C=CC1(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
• InChI: InChI=1S/C22H16BrCl3F3NO/c1-2-21(7-8-21)30-20(31)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h2-6,9-11,15H,1,7-8H2,(H,30,31)/b6-4+
• InChIKey: IETNWEPSAZWRAK-GQCTYLIASA-N
• XLogP: 8.22
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90248329) is 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C=CC1(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1.

What is the InChIKey of 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is IETNWEPSAZWRAK-GQCTYLIASA-N. The full InChI is InChI=1S/C22H16BrCl3F3NO/c1-2-21(7-8-21)30-20(31)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h2-6,9-11,15H,1,7-8H2,(H,30,31)/b6-4+.

What are the key properties of 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 553.63 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(1-ethenylcyclopropyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90248329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).