(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid

C₆H₉BFNO₂ — CID 123622206

About (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid

(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid (PubChem CID 123622206) has the molecular formula C₆H₉BFNO₂ and a molecular weight of 156.95 g/mol. Its IUPAC name is (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid.

Molecular Properties

• Compound Name: (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid
• PubChem CID: 123622206
• Molecular Formula: C₆H₉BFNO₂
• Molecular Weight: 156.95 g/mol
• Exact Mass: 157.07
• IUPAC Name: (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid
• SMILES: CC1C(B(O)O)=CN=CC1F
• InChI: InChI=1S/C6H9BFNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-4,6,10-11H,1H3
• InChIKey: JNPOBBVHDWGQIT-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.95
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?

The IUPAC name of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid (CID 123622206) is (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid.

What is the SMILES notation for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?

The canonical SMILES for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid is CC1C(B(O)O)=CN=CC1F.

What is the InChIKey of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?

The InChIKey is JNPOBBVHDWGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BFNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-4,6,10-11H,1H3.

What are the key properties of (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid?

(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid has a molecular weight of 156.95 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)boronic acid is sourced from PubChem (CID 123622206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123622206 — identifiers, structure, computed properties (public domain)

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