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

C23H19F3N2O3S — CID 11340138

IUPAC[1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=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
InChIKeyHXCZPBBTWYVVCL-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.98
Rot. Bonds3

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 CID11340138
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name[1-(2-tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=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
InChIKeyHXCZPBBTWYVVCL-UHFFFAOYSA-N
XLogP5.98
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).