4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C23H17Br2ClF9NO2S — CID 130236675

About 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236675) has the molecular formula C23H17Br2ClF9NO2S and a molecular weight of 737.70 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236675
• Molecular Formula: C23H17Br2ClF9NO2S
• Molecular Weight: 737.70 g/mol
• Exact Mass: 734.89
• IUPAC Name: 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H17Br2ClF9NO2S/c1-11(9-39(38)10-21(27,28)29)36-20(37)14-4-2-12(6-16(14)23(33,34)35)3-5-15(22(30,31)32)13-7-17(24)19(26)18(25)8-13/h2-8,11,15H,9-10H2,1H3,(H,36,37)/b5-3+/t11-,15?,39?/m1/s1
• InChIKey: VXNADKWYFVYIFP-UMHUECQZSA-N
• XLogP: 8.67
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.70
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236675) is 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is VXNADKWYFVYIFP-UMHUECQZSA-N. The full InChI is InChI=1S/C23H17Br2ClF9NO2S/c1-11(9-39(38)10-21(27,28)29)36-20(37)14-4-2-12(6-16(14)23(33,34)35)3-5-15(22(30,31)32)13-7-17(24)19(26)18(25)8-13/h2-8,11,15H,9-10H2,1H3,(H,36,37)/b5-3+/t11-,15?,39?/m1/s1.

What are the key properties of 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 737.70 g/mol, XLogP of 8.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).