(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

C18H34F4NO3S+ — CID 57247253

IUPAC(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC(C)(C)C1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1
InChIInChI=1S/C18H34F4NO3S/c1-15(2,3)12-10-13(16(4,5)6)23(22,14(11-12)17(7,8)9)26-27(24,25)18(19,20)21/h12-14H,10-11H2,1-9H3/q+1
InChIKeyNQBWLRFXTULEMB-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.75
Rot. Bonds2

About (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57247253) has the molecular formula C18H34F4NO3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57247253
Molecular FormulaC18H34F4NO3S+
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC(C)(C)C1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1
InChIInChI=1S/C18H34F4NO3S/c1-15(2,3)12-10-13(16(4,5)6)23(22,14(11-12)17(7,8)9)26-27(24,25)18(19,20)21/h12-14H,10-11H2,1-9H3/q+1
InChIKeyNQBWLRFXTULEMB-UHFFFAOYSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57247253) is (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC(C)(C)C1CC(C(C)(C)C)[N+](F)(OS(=O)(=O)C(F)(F)F)C(C(C)(C)C)C1.
What is the InChIKey of (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is NQBWLRFXTULEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F4NO3S/c1-15(2,3)12-10-13(16(4,5)6)23(22,14(11-12)17(7,8)9)26-27(24,25)18(19,20)21/h12-14H,10-11H2,1-9H3/q+1.
What are the key properties of (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 420.53 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57247253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).