[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid

C₁₀H₁₁BClFO₃ — CID 106439016

About [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid

[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid (PubChem CID 106439016) has the molecular formula C₁₀H₁₁BClFO₃ and a molecular weight of 244.46 g/mol. Its IUPAC name is [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid
• PubChem CID: 106439016
• Molecular Formula: C₁₀H₁₁BClFO₃
• Molecular Weight: 244.46 g/mol
• Exact Mass: 244.05
• IUPAC Name: [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid
• SMILES: C/C(=C/Cl)COc1ccc(F)cc1B(O)O
• InChI: InChI=1S/C10H11BClFO3/c1-7(5-12)6-16-10-3-2-8(13)4-9(10)11(14)15/h2-5,14-15H,6H2,1H3/b7-5-
• InChIKey: IBBNTVNXUOWCDE-ALCCZGGFSA-N
• XLogP: 1.03
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.46
LogP ≤ 5	1.03
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 [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid?

The IUPAC name of [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid (CID 106439016) is [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid.

What is the SMILES notation for [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid?

The canonical SMILES for [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid is C/C(=C/Cl)COc1ccc(F)cc1B(O)O.

What is the InChIKey of [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid?

The InChIKey is IBBNTVNXUOWCDE-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H11BClFO3/c1-7(5-12)6-16-10-3-2-8(13)4-9(10)11(14)15/h2-5,14-15H,6H2,1H3/b7-5-.

What are the key properties of [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid?

[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid has a molecular weight of 244.46 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 106439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106439016 — identifiers, structure, computed properties (public domain)

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