[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate

C15H15F3N2O4S — CID 89443552

IUPAC[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCC1CN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CCO1
InChIInChI=1S/C15H15F3N2O4S/c1-10-9-20(4-5-23-10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18/h2-3,6-8,10H,4-5,9H2,1H3
InChIKeySHJXQPPQYFCZAJ-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.69
Rot. Bonds3

About [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate

[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 89443552) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID89443552
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCC1CN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CCO1
InChIInChI=1S/C15H15F3N2O4S/c1-10-9-20(4-5-23-10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18/h2-3,6-8,10H,4-5,9H2,1H3
InChIKeySHJXQPPQYFCZAJ-UHFFFAOYSA-N
XLogP2.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate (CID 89443552) is [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate is CC1CN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CCO1.
What is the InChIKey of [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is SHJXQPPQYFCZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-10-9-20(4-5-23-10)12-6-11-7-13(2-3-14(11)19-8-12)24-25(21,22)15(16,17)18/h2-3,6-8,10H,4-5,9H2,1H3.
What are the key properties of [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate?
[3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 376.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).