[1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C₂₃H₁₉F₃N₂O₃S — CID 11340138

About [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11340138) has the molecular formula C₂₃H₁₉F₃N₂O₃S and a molecular weight of 460.48 g/mol. Its IUPAC name is [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
• PubChem CID: 11340138
• Molecular Formula: C₂₃H₁₉F₃N₂O₃S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
• InChI: InChI=1S/C23H19F3N2O3S/c1-22(2,3)21-27-17-11-7-6-10-16(17)20(28-21)19-15-9-5-4-8-14(15)12-13-18(19)31-32(29,30)23(24,25)26/h4-13H,1-3H3
• InChIKey: HXCZPBBTWYVVCL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 69.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 11340138) is [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1.

What is the InChIKey of [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?

The InChIKey is HXCZPBBTWYVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-22(2,3)21-27-17-11-7-6-10-16(17)20(28-21)19-15-9-5-4-8-14(15)12-13-18(19)31-32(29,30)23(24,25)26/h4-13H,1-3H3.

What are the key properties of [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?

[1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 460.48 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11340138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11340138 — identifiers, structure, computed properties (public domain)

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