[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate

C15H15F3N2O4S — CID 18360680

IUPAC[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCNC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H15F3N2O4S/c1-19-14(21)20-8-7-11-4-2-3-10-5-6-12(9-13(10)11)24-25(22,23)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21)
InChIKeyUXZMYFKGZRAFEK-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.54
Rot. Bonds5

About [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate

[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18360680) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18360680
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCNC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H15F3N2O4S/c1-19-14(21)20-8-7-11-4-2-3-10-5-6-12(9-13(10)11)24-25(22,23)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21)
InChIKeyUXZMYFKGZRAFEK-UHFFFAOYSA-N
XLogP2.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 18360680) is [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate is CNC(=O)NCCc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is UXZMYFKGZRAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-19-14(21)20-8-7-11-4-2-3-10-5-6-12(9-13(10)11)24-25(22,23)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate?
[8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 376.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(methylcarbamoylamino)ethyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).