2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide

C₁₂H₁₄FN₃O₂ — CID 107694739

About 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide

2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 107694739) has the molecular formula C₁₂H₁₄FN₃O₂ and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
• PubChem CID: 107694739
• Molecular Formula: C₁₂H₁₄FN₃O₂
• Molecular Weight: 251.26 g/mol
• Exact Mass: 251.11
• IUPAC Name: 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
• SMILES: N#CCCNC(=O)COc1ccc(F)cc1CN
• InChI: InChI=1S/C12H14FN3O2/c13-10-2-3-11(9(6-10)7-15)18-8-12(17)16-5-1-4-14/h2-3,6H,1,5,7-8,15H2,(H,16,17)
• InChIKey: MPCZHHHGQJLLFQ-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 88.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.26
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?

The IUPAC name of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide (CID 107694739) is 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide.

What is the SMILES notation for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?

The canonical SMILES for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)COc1ccc(F)cc1CN.

What is the InChIKey of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?

The InChIKey is MPCZHHHGQJLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-10-2-3-11(9(6-10)7-15)18-8-12(17)16-5-1-4-14/h2-3,6H,1,5,7-8,15H2,(H,16,17).

What are the key properties of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?

2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 251.26 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 107694739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107694739 — identifiers, structure, computed properties (public domain)

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