(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid

C7H8BFO4 — CID 66953917

IUPAC(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid
SMILESOB(O)C1(F)C=CC=C2OCOC21
InChIInChI=1S/C7H8BFO4/c9-7(8(10)11)3-1-2-5-6(7)13-4-12-5/h1-3,6,10-11H,4H2
InChIKeyVKOIPRDIHUYMNJ-UHFFFAOYSA-N
MW185.95 g/mol
LogP-0.47
Rot. Bonds1

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

(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid (PubChem CID 66953917) has the molecular formula C7H8BFO4 and a molecular weight of 185.95 g/mol. Its IUPAC name is (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid.

Molecular Properties

Compound Name(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid
PubChem CID66953917
Molecular FormulaC7H8BFO4
Molecular Weight185.95 g/mol
Exact Mass186.05
IUPAC Name(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid
SMILESOB(O)C1(F)C=CC=C2OCOC21
InChIInChI=1S/C7H8BFO4/c9-7(8(10)11)3-1-2-5-6(7)13-4-12-5/h1-3,6,10-11H,4H2
InChIKeyVKOIPRDIHUYMNJ-UHFFFAOYSA-N
XLogP-0.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.95
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid?
The IUPAC name of (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid (CID 66953917) is (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid.
What is the SMILES notation for (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid?
The canonical SMILES for (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid is OB(O)C1(F)C=CC=C2OCOC21.
What is the InChIKey of (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid?
The InChIKey is VKOIPRDIHUYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO4/c9-7(8(10)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)boronic acid?
(4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid has a molecular weight of 185.95 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3aH-1,3-benzodioxol-4-yl)boronic acid is sourced from PubChem (CID 66953917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).