[3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate

C15H15F3N2O4S — CID 88920239

IUPAC[3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCOCC3)cc2c1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-1-2-14-10(8-13)7-12(9-19-14)20-11-3-5-23-6-4-11/h1-2,7-9,11,20H,3-6H2
InChIKeyDGTAKXSGACJKBB-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.05
Rot. Bonds4

About [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate

[3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 88920239) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID88920239
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name[3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCOCC3)cc2c1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-1-2-14-10(8-13)7-12(9-19-14)20-11-3-5-23-6-4-11/h1-2,7-9,11,20H,3-6H2
InChIKeyDGTAKXSGACJKBB-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-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate (CID 88920239) is [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncc(NC3CCOCC3)cc2c1)C(F)(F)F.
What is the InChIKey of [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is DGTAKXSGACJKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c16-15(17,18)25(21,22)24-13-1-2-14-10(8-13)7-12(9-19-14)20-11-3-5-23-6-4-11/h1-2,7-9,11,20H,3-6H2.
What are the key properties of [3-(oxan-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
[3-(oxan-4-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-4-ylamino)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88920239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).