[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate

C14H10F3N3O3S — CID 58270476

IUPAC[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1nccn1-c1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H10F3N3O3S/c1-9-18-6-7-20(9)11-3-4-12-10(8-11)2-5-13(19-12)23-24(21,22)14(15,16)17/h2-8H,1H3
InChIKeyADESOMGOFRPWRP-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.96
Rot. Bonds3

About [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate

[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 58270476) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID58270476
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC Name[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1nccn1-c1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H10F3N3O3S/c1-9-18-6-7-20(9)11-3-4-12-10(8-11)2-5-13(19-12)23-24(21,22)14(15,16)17/h2-8H,1H3
InChIKeyADESOMGOFRPWRP-UHFFFAOYSA-N
XLogP2.96
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.96
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 [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate (CID 58270476) is [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate is Cc1nccn1-c1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is ADESOMGOFRPWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c1-9-18-6-7-20(9)11-3-4-12-10(8-11)2-5-13(19-12)23-24(21,22)14(15,16)17/h2-8H,1H3.
What are the key properties of [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate?
[6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 357.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylimidazol-1-yl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58270476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).