[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid

C12H11BFNO3 — CID 162721422

IUPAC[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid
SMILESCOc1cnc(F)c(-c2ccccc2B(O)O)c1
InChIInChI=1S/C12H11BFNO3/c1-18-8-6-10(12(14)15-7-8)9-4-2-3-5-11(9)13(16)17/h2-7,16-17H,1H3
InChIKeyQKXPKLIJKMJEKQ-UHFFFAOYSA-N
MW247.03 g/mol
LogP0.58
Rot. Bonds3

About [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid

[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid (PubChem CID 162721422) has the molecular formula C12H11BFNO3 and a molecular weight of 247.03 g/mol. Its IUPAC name is [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid
PubChem CID162721422
Molecular FormulaC12H11BFNO3
Molecular Weight247.03 g/mol
Exact Mass247.08
IUPAC Name[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid
SMILESCOc1cnc(F)c(-c2ccccc2B(O)O)c1
InChIInChI=1S/C12H11BFNO3/c1-18-8-6-10(12(14)15-7-8)9-4-2-3-5-11(9)13(16)17/h2-7,16-17H,1H3
InChIKeyQKXPKLIJKMJEKQ-UHFFFAOYSA-N
XLogP0.58
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.03
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid?
The IUPAC name of [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid (CID 162721422) is [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid?
The canonical SMILES for [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid is COc1cnc(F)c(-c2ccccc2B(O)O)c1.
What is the InChIKey of [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid?
The InChIKey is QKXPKLIJKMJEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BFNO3/c1-18-8-6-10(12(14)15-7-8)9-4-2-3-5-11(9)13(16)17/h2-7,16-17H,1H3.
What are the key properties of [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid?
[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid has a molecular weight of 247.03 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid is sourced from PubChem (CID 162721422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).