3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine

C₁₆H₂₃FN₂ — CID 106228166

About 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine

3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine (PubChem CID 106228166) has the molecular formula C₁₆H₂₃FN₂ and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine
• PubChem CID: 106228166
• Molecular Formula: C₁₆H₂₃FN₂
• Molecular Weight: 262.37 g/mol
• Exact Mass: 262.18
• IUPAC Name: 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine
• SMILES: C#CC(CCC)NC(C)(CN)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2/c1-4-8-14(5-2)19-16(3,12-18)11-13-9-6-7-10-15(13)17/h2,6-7,9-10,14,19H,4,8,11-12,18H2,1,3H3
• InChIKey: XFHSJXGOJJNSBX-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.37
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?

The IUPAC name of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine (CID 106228166) is 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine.

What is the SMILES notation for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?

The canonical SMILES for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine is C#CC(CCC)NC(C)(CN)Cc1ccccc1F.

What is the InChIKey of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?

The InChIKey is XFHSJXGOJJNSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-4-8-14(5-2)19-16(3,12-18)11-13-9-6-7-10-15(13)17/h2,6-7,9-10,14,19H,4,8,11-12,18H2,1,3H3.

What are the key properties of 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine?

3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine has a molecular weight of 262.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2-N-hex-1-yn-3-yl-2-methylpropane-1,2-diamine is sourced from PubChem (CID 106228166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106228166 — identifiers, structure, computed properties (public domain)

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