2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C25H19BrCl3F6NO2 — CID 123413843

About 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123413843) has the molecular formula C25H19BrCl3F6NO2 and a molecular weight of 665.68 g/mol. Its IUPAC name is 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123413843
• Molecular Formula: C25H19BrCl3F6NO2
• Molecular Weight: 665.68 g/mol
• Exact Mass: 662.96
• IUPAC Name: 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCC(C)C(=O)C(=CC(F)(F)F)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C25H19BrCl3F6NO2/c1-3-12(2)22(37)20(11-24(30,31)32)36-23(38)15-6-4-13(8-17(15)26)5-7-16(25(33,34)35)14-9-18(27)21(29)19(28)10-14/h4-12,16H,3H2,1-2H3,(H,36,38)
• InChIKey: POYXQNUEYZBPMT-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123413843) is 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCC(C)C(=O)C(=CC(F)(F)F)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

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

The InChIKey is POYXQNUEYZBPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl3F6NO2/c1-3-12(2)22(37)20(11-24(30,31)32)36-23(38)15-6-4-13(8-17(15)26)5-7-16(25(33,34)35)14-9-18(27)21(29)19(28)10-14/h4-12,16H,3H2,1-2H3,(H,36,38).

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

2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 665.68 g/mol, XLogP of 9.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123413843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).