2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C28H24B2F4N2O4 — CID 139203178

About 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139203178) has the molecular formula C28H24B2F4N2O4 and a molecular weight of 550.13 g/mol. Its IUPAC name is 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

• Compound Name: 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• PubChem CID: 139203178
• Molecular Formula: C28H24B2F4N2O4
• Molecular Weight: 550.13 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• SMILES: COc1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.COc1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1
• InChI: InChI=1S/2C14H12BF2NO2/c2*1-19-13-7-5-11(6-8-13)14-10-12-4-2-3-9-18(12)15(16,17)20-14/h2*2-10H,1H3
• InChIKey: QPEIQCBQXWOTEL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The IUPAC name of 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139203178) is 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

What is the SMILES notation for 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The canonical SMILES for 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is COc1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.COc1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.

What is the InChIKey of 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The InChIKey is QPEIQCBQXWOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12BF2NO2/c2*1-19-13-7-5-11(6-8-13)14-10-12-4-2-3-9-18(12)15(16,17)20-14/h2*2-10H,1H3.

What are the key properties of 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 550.13 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).