(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane

C23H18AlBBr3F4NO — CID 134846589

About (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane

(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane (PubChem CID 134846589) has the molecular formula C23H18AlBBr3F4NO and a molecular weight of 677.90 g/mol. Its IUPAC name is (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane.

Molecular Properties

• Compound Name: (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
• PubChem CID: 134846589
• Molecular Formula: C23H18AlBBr3F4NO
• Molecular Weight: 677.90 g/mol
• Exact Mass: 674.88
• IUPAC Name: (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
• SMILES: Br[Al](Br)Br.Fc1ccc(F)c(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CC(F)(F)CN23)c1
• InChI: InChI=1S/C23H18BF4NO.Al.3BrH/c25-18-11-12-20(26)19(13-18)24-29-15-22(27,28)14-21(29)23(30-24,16-7-3-1-4-8-16)17-9-5-2-6-10-17;;;;/h1-13,21H,14-15H2;;3*1H/q;+3;;;/p-3/t21-;;;;/m0..../s1
• InChIKey: VHIRMHRXCLGNSL-WUDICJIASA-K
• XLogP: 6.50
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.90
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The IUPAC name of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane (CID 134846589) is (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane.

What is the SMILES notation for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The canonical SMILES for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane is Br[Al](Br)Br.Fc1ccc(F)c(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CC(F)(F)CN23)c1.

What is the InChIKey of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The InChIKey is VHIRMHRXCLGNSL-WUDICJIASA-K. The full InChI is InChI=1S/C23H18BF4NO.Al.3BrH/c25-18-11-12-20(26)19(13-18)24-29-15-22(27,28)14-21(29)23(30-24,16-7-3-1-4-8-16)17-9-5-2-6-10-17;;;;/h1-13,21H,14-15H2;;3*1H/q;+3;;;/p-3/t21-;;;;/m0..../s1.

What are the key properties of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane has a molecular weight of 677.90 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane is sourced from PubChem (CID 134846589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).