[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

C16H19BF3N3O — CID 158944747

About [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (PubChem CID 158944747) has the molecular formula C16H19BF3N3O and a molecular weight of 337.15 g/mol. Its IUPAC name is [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.

Molecular Properties

• Compound Name: [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
• PubChem CID: 158944747
• Molecular Formula: C16H19BF3N3O
• Molecular Weight: 337.15 g/mol
• Exact Mass: 337.16
• IUPAC Name: [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
• SMILES: [BH3-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2
• InChI: InChI=1S/C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2,17H3
• InChIKey: HPUUNJITRGSLSM-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.15
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?

The IUPAC name of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (CID 158944747) is [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.

What is the SMILES notation for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?

The canonical SMILES for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2.

What is the InChIKey of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?

The InChIKey is HPUUNJITRGSLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2,17H3.

What are the key properties of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?

[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide has a molecular weight of 337.15 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is sourced from PubChem (CID 158944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).