2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline

C₁₅H₂₂FN₃O — CID 175034441

About 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline

2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline (PubChem CID 175034441) has the molecular formula C₁₅H₂₂FN₃O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline
• PubChem CID: 175034441
• Molecular Formula: C₁₅H₂₂FN₃O
• Molecular Weight: 279.36 g/mol
• Exact Mass: 279.17
• IUPAC Name: 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline
• SMILES: Nc1ccc(CN2CCN(C3CCOC3)CC2)cc1F
• InChI: InChI=1S/C15H22FN3O/c16-14-9-12(1-2-15(14)17)10-18-4-6-19(7-5-18)13-3-8-20-11-13/h1-2,9,13H,3-8,10-11,17H2
• InChIKey: CFZFLOGZNASKMY-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 41.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.36
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline?

The IUPAC name of 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline (CID 175034441) is 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline.

What is the SMILES notation for 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline?

The canonical SMILES for 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline is Nc1ccc(CN2CCN(C3CCOC3)CC2)cc1F.

What is the InChIKey of 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline?

The InChIKey is CFZFLOGZNASKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c16-14-9-12(1-2-15(14)17)10-18-4-6-19(7-5-18)13-3-8-20-11-13/h1-2,9,13H,3-8,10-11,17H2.

What are the key properties of 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline?

2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline has a molecular weight of 279.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 175034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175034441 — identifiers, structure, computed properties (public domain)

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