[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

C₁₈H₂₅BFNO₄ — CID 171905624

About [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 171905624) has the molecular formula C₁₈H₂₅BFNO₄ and a molecular weight of 349.21 g/mol. Its IUPAC name is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
• PubChem CID: 171905624
• Molecular Formula: C₁₈H₂₅BFNO₄
• Molecular Weight: 349.21 g/mol
• Exact Mass: 349.19
• IUPAC Name: [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25BFNO4/c1-12-10-13(19-24-17(2,3)18(4,5)25-19)11-14(20)15(12)16(22)21-6-8-23-9-7-21/h10-11H,6-9H2,1-5H3
• InChIKey: RMAQJERYFKOEOF-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.21
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (CID 171905624) is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCOCC1.

What is the InChIKey of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?

The InChIKey is RMAQJERYFKOEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO4/c1-12-10-13(19-24-17(2,3)18(4,5)25-19)11-14(20)15(12)16(22)21-6-8-23-9-7-21/h10-11H,6-9H2,1-5H3.

What are the key properties of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 349.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 171905624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171905624 — identifiers, structure, computed properties (public domain)

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