(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C7H11F5NO3S+ — CID 91235162

IUPAC(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)C(F)CCCC1F
InChIInChI=1S/C7H11F5NO3S/c1-13(5(8)3-2-4-6(13)9)16-17(14,15)7(10,11)12/h5-6H,2-4H2,1H3/q+1
InChIKeyDECNIXMLJZBSPR-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.99
Rot. Bonds2

About (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91235162) has the molecular formula C7H11F5NO3S+ and a molecular weight of 284.23 g/mol. Its IUPAC name is (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID91235162
Molecular FormulaC7H11F5NO3S+
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)C(F)CCCC1F
InChIInChI=1S/C7H11F5NO3S/c1-13(5(8)3-2-4-6(13)9)16-17(14,15)7(10,11)12/h5-6H,2-4H2,1H3/q+1
InChIKeyDECNIXMLJZBSPR-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 91235162) is (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is C[N+]1(OS(=O)(=O)C(F)(F)F)C(F)CCCC1F.
What is the InChIKey of (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is DECNIXMLJZBSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5NO3S/c1-13(5(8)3-2-4-6(13)9)16-17(14,15)7(10,11)12/h5-6H,2-4H2,1H3/q+1.
What are the key properties of (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 284.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91235162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).