[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid

C6H6BFINO3 — CID 68628953

IUPAC[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OC(F)I)nc1
InChIInChI=1S/C6H6BFINO3/c8-6(9)13-5-2-1-4(3-10-5)7(11)12/h1-3,6,11-12H
InChIKeyXTGLJFANBQWKAS-UHFFFAOYSA-N
MW296.83 g/mol
LogP-0.17
Rot. Bonds3

About [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid

[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid (PubChem CID 68628953) has the molecular formula C6H6BFINO3 and a molecular weight of 296.83 g/mol. Its IUPAC name is [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid
PubChem CID68628953
Molecular FormulaC6H6BFINO3
Molecular Weight296.83 g/mol
Exact Mass296.95
IUPAC Name[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OC(F)I)nc1
InChIInChI=1S/C6H6BFINO3/c8-6(9)13-5-2-1-4(3-10-5)7(11)12/h1-3,6,11-12H
InChIKeyXTGLJFANBQWKAS-UHFFFAOYSA-N
XLogP-0.17
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid (CID 68628953) is [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid is OB(O)c1ccc(OC(F)I)nc1.
What is the InChIKey of [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid?
The InChIKey is XTGLJFANBQWKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BFINO3/c8-6(9)13-5-2-1-4(3-10-5)7(11)12/h1-3,6,11-12H.
What are the key properties of [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid?
[6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid has a molecular weight of 296.83 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[fluoro(iodo)methoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 68628953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).