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

C7H8BFO6 — CID 152508109

IUPAC(4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane
SMILESOOB(OO)C1(F)C=CC=C2OCOC21
InChIInChI=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
InChIKeyYEXDJGHSQPYHRX-UHFFFAOYSA-N
MW217.94 g/mol
LogP0.53
Rot. Bonds3

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 CID152508109
Molecular FormulaC7H8BFO6
Molecular Weight217.94 g/mol
Exact Mass218.04
IUPAC Name(4-fluoro-3aH-1,3-benzodioxol-4-yl)-dihydroperoxyborane
SMILESOOB(OO)C1(F)C=CC=C2OCOC21
InChIInChI=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
InChIKeyYEXDJGHSQPYHRX-UHFFFAOYSA-N
XLogP0.53
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.94
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).