(4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane

C₇H₈BFO₆ — CID 152508109

About (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane

(4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane (PubChem CID 152508109) has the molecular formula C₇H₈BFO₆ and a molecular weight of 217.94 g/mol. Its IUPAC name is (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane.

Molecular Properties

• Compound Name: (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane
• PubChem CID: 152508109
• Molecular Formula: C₇H₈BFO₆
• Molecular Weight: 217.94 g/mol
• Exact Mass: 218.04
• IUPAC Name: (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane
• SMILES: OOB(OO)C1(F)C=CC=C2OCOC21
• InChI: InChI=1S/C7H8BFO6/c9-7(8(14-10)15-11)3-1-2-5-6(7)13-4-12-5/h1-3,6,10-11H,4H2
• InChIKey: YEXDJGHSQPYHRX-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.94
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane?

The IUPAC name of (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane (CID 152508109) is (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane.

What is the SMILES notation for (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane?

The canonical SMILES for (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane is OOB(OO)C1(F)C=CC=C2OCOC21.

What is the InChIKey of (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane?

The InChIKey is YEXDJGHSQPYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO6/c9-7(8(14-10)15-11)3-1-2-5-6(7)13-4-12-5/h1-3,6,10-11H,4H2.

What are the key properties of (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane?

(4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane has a molecular weight of 217.94 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane is sourced from PubChem (CID 152508109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152508109 — identifiers, structure, computed properties (public domain)

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