diethyl(methyl)azanium;trifluoromethanesulfonate

C6H14F3NO3S — CID 86620365

IUPACdiethyl(methyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)
InChIKeyQWNFEDACBXJNSI-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.41
Rot. Bonds2

About diethyl(methyl)azanium;trifluoromethanesulfonate

diethyl(methyl)azanium;trifluoromethanesulfonate (PubChem CID 86620365) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is diethyl(methyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(methyl)azanium;trifluoromethanesulfonate
PubChem CID86620365
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Namediethyl(methyl)azanium;trifluoromethanesulfonate
SMILESCC[NH+](C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)
InChIKeyQWNFEDACBXJNSI-UHFFFAOYSA-N
XLogP-0.41
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(methyl)azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(methyl)azanium;trifluoromethanesulfonate (CID 86620365) is diethyl(methyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(methyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(methyl)azanium;trifluoromethanesulfonate is CC[NH+](C)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(methyl)azanium;trifluoromethanesulfonate?
The InChIKey is QWNFEDACBXJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-4-6(3)5-2;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7).
What are the key properties of diethyl(methyl)azanium;trifluoromethanesulfonate?
diethyl(methyl)azanium;trifluoromethanesulfonate has a molecular weight of 237.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(methyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 86620365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).