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

C14H13F3N2O4S — CID 89443981

IUPAC[3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCOC3)cc2c1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)24(20,21)23-12-1-2-13-9(6-12)5-11(7-18-13)19-10-3-4-22-8-10/h1-2,5-7,10,19H,3-4,8H2
InChIKeySMRKJGRVHDJYGR-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.66
Rot. Bonds4

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

[3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 89443981) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID89443981
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name[3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc(NC3CCOC3)cc2c1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)24(20,21)23-12-1-2-13-9(6-12)5-11(7-18-13)19-10-3-4-22-8-10/h1-2,5-7,10,19H,3-4,8H2
InChIKeySMRKJGRVHDJYGR-UHFFFAOYSA-N
XLogP2.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.66
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-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate (CID 89443981) is [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncc(NC3CCOC3)cc2c1)C(F)(F)F.
What is the InChIKey of [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is SMRKJGRVHDJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c15-14(16,17)24(20,21)23-12-1-2-13-9(6-12)5-11(7-18-13)19-10-3-4-22-8-10/h1-2,5-7,10,19H,3-4,8H2.
What are the key properties of [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate?
[3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 362.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-3-ylamino)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89443981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).