[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate

C17H10F6N2O3S — CID 46203862

IUPAC[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2O3S/c1-9-14(25-13-7-3-6-12(15(13)24-9)16(18,19)20)10-4-2-5-11(8-10)28-29(26,27)17(21,22)23/h2-8H,1H3
InChIKeyYIKMPRUHBCTLNO-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.85
Rot. Bonds3

About [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate

[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 46203862) has the molecular formula C17H10F6N2O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID46203862
Molecular FormulaC17H10F6N2O3S
Molecular Weight436.33 g/mol
Exact Mass436.03
IUPAC Name[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2O3S/c1-9-14(25-13-7-3-6-12(15(13)24-9)16(18,19)20)10-4-2-5-11(8-10)28-29(26,27)17(21,22)23/h2-8H,1H3
InChIKeyYIKMPRUHBCTLNO-UHFFFAOYSA-N
XLogP4.85
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate (CID 46203862) is [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate is Cc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is YIKMPRUHBCTLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O3S/c1-9-14(25-13-7-3-6-12(15(13)24-9)16(18,19)20)10-4-2-5-11(8-10)28-29(26,27)17(21,22)23/h2-8H,1H3.
What are the key properties of [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate?
[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 436.33 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46203862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).