[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C22H17F3N2O3S — CID 11270785

IUPAC[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C22H17F3N2O3S/c1-13(2)21-26-17-10-6-5-9-16(17)20(27-21)19-15-8-4-3-7-14(15)11-12-18(19)30-31(28,29)22(23,24)25/h3-13H,1-2H3
InChIKeyGAMGZYPZGVWKMI-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.80
Rot. Bonds4

About [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11270785) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID11270785
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C22H17F3N2O3S/c1-13(2)21-26-17-10-6-5-9-16(17)20(27-21)19-15-8-4-3-7-14(15)11-12-18(19)30-31(28,29)22(23,24)25/h3-13H,1-2H3
InChIKeyGAMGZYPZGVWKMI-UHFFFAOYSA-N
XLogP5.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.80
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-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 11270785) is [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is CC(C)c1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1.
What is the InChIKey of [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is GAMGZYPZGVWKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-13(2)21-26-17-10-6-5-9-16(17)20(27-21)19-15-8-4-3-7-14(15)11-12-18(19)30-31(28,29)22(23,24)25/h3-13H,1-2H3.
What are the key properties of [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 446.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-propan-2-ylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11270785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).