[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate

C15H15F3N2O4S — CID 118362427

IUPAC[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCCOC3)cc2c1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-3-4-14-10(7-13)6-12(8-19-14)20-11-2-1-5-23-9-11/h3-4,6-8,11,20H,1-2,5,9H2
InChIKeyHRPQHHMVYKCDRD-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.05
Rot. Bonds4

About [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate

[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 118362427) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID118362427
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCCOC3)cc2c1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-3-4-14-10(7-13)6-12(8-19-14)20-11-2-1-5-23-9-11/h3-4,6-8,11,20H,1-2,5,9H2
InChIKeyHRPQHHMVYKCDRD-UHFFFAOYSA-N
XLogP3.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate (CID 118362427) is [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncc(NC3CCCOC3)cc2c1)C(F)(F)F.
What is the InChIKey of [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is HRPQHHMVYKCDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-3-4-14-10(7-13)6-12(8-19-14)20-11-2-1-5-23-9-11/h3-4,6-8,11,20H,1-2,5,9H2.
What are the key properties of [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
[3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 376.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118362427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).