[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate

C12H7F6NO3S — CID 135076171

IUPAC[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1ccc2nc(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H7F6NO3S/c1-6-2-3-8-7(4-6)9(5-10(19-8)11(13,14)15)22-23(20,21)12(16,17)18/h2-5H,1H3
InChIKeyVOCXHWFWUFOSSR-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.79
Rot. Bonds2

About [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate

[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate (PubChem CID 135076171) has the molecular formula C12H7F6NO3S and a molecular weight of 359.25 g/mol. Its IUPAC name is [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
PubChem CID135076171
Molecular FormulaC12H7F6NO3S
Molecular Weight359.25 g/mol
Exact Mass359.01
IUPAC Name[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1ccc2nc(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H7F6NO3S/c1-6-2-3-8-7(4-6)9(5-10(19-8)11(13,14)15)22-23(20,21)12(16,17)18/h2-5H,1H3
InChIKeyVOCXHWFWUFOSSR-UHFFFAOYSA-N
XLogP3.79
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate (CID 135076171) is [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate is Cc1ccc2nc(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c2c1.
What is the InChIKey of [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is VOCXHWFWUFOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO3S/c1-6-2-3-8-7(4-6)9(5-10(19-8)11(13,14)15)22-23(20,21)12(16,17)18/h2-5H,1H3.
What are the key properties of [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
[6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 359.25 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).