1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine

C₁₂H₁₃ClFN — CID 106226109

About 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine

1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine (PubChem CID 106226109) has the molecular formula C₁₂H₁₃ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine
• PubChem CID: 106226109
• Molecular Formula: C₁₂H₁₃ClFN
• Molecular Weight: 225.69 g/mol
• Exact Mass: 225.07
• IUPAC Name: 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine
• SMILES: CCCC(N)C#Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C12H13ClFN/c1-2-3-11(15)6-4-9-8-10(14)5-7-12(9)13/h5,7-8,11H,2-3,15H2,1H3
• InChIKey: OCWIJGHSGRXEIG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.69
LogP ≤ 5	2.96
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-chloro-5-fluorophenyl)hex-1-yn-3-amine?

The IUPAC name of 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine (CID 106226109) is 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine.

What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine?

The canonical SMILES for 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine is CCCC(N)C#Cc1cc(F)ccc1Cl.

What is the InChIKey of 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine?

The InChIKey is OCWIJGHSGRXEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-2-3-11(15)6-4-9-8-10(14)5-7-12(9)13/h5,7-8,11H,2-3,15H2,1H3.

What are the key properties of 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine?

1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine has a molecular weight of 225.69 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine is sourced from PubChem (CID 106226109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106226109 — identifiers, structure, computed properties (public domain)

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