1-(2,5-difluorophenyl)pent-1-yn-3-amine

C₁₁H₁₁F₂N — CID 106225731

About 1-(2,5-difluorophenyl)pent-1-yn-3-amine

1-(2,5-difluorophenyl)pent-1-yn-3-amine (PubChem CID 106225731) has the molecular formula C₁₁H₁₁F₂N and a molecular weight of 195.21 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)pent-1-yn-3-amine.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)pent-1-yn-3-amine
• PubChem CID: 106225731
• Molecular Formula: C₁₁H₁₁F₂N
• Molecular Weight: 195.21 g/mol
• Exact Mass: 195.09
• IUPAC Name: 1-(2,5-difluorophenyl)pent-1-yn-3-amine
• SMILES: CCC(N)C#Cc1cc(F)ccc1F
• InChI: InChI=1S/C11H11F2N/c1-2-10(14)5-3-8-7-9(12)4-6-11(8)13/h4,6-7,10H,2,14H2,1H3
• InChIKey: AYFBQAWNTPFOTB-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.21
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)pent-1-yn-3-amine?

The IUPAC name of 1-(2,5-difluorophenyl)pent-1-yn-3-amine (CID 106225731) is 1-(2,5-difluorophenyl)pent-1-yn-3-amine.

What is the SMILES notation for 1-(2,5-difluorophenyl)pent-1-yn-3-amine?

The canonical SMILES for 1-(2,5-difluorophenyl)pent-1-yn-3-amine is CCC(N)C#Cc1cc(F)ccc1F.

What is the InChIKey of 1-(2,5-difluorophenyl)pent-1-yn-3-amine?

The InChIKey is AYFBQAWNTPFOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-2-10(14)5-3-8-7-9(12)4-6-11(8)13/h4,6-7,10H,2,14H2,1H3.

What are the key properties of 1-(2,5-difluorophenyl)pent-1-yn-3-amine?

1-(2,5-difluorophenyl)pent-1-yn-3-amine has a molecular weight of 195.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)pent-1-yn-3-amine is sourced from PubChem (CID 106225731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106225731 — identifiers, structure, computed properties (public domain)

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