(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

C6H9ClF4NO3S+ — CID 56978320

IUPAC(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CCCCC1Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF4NO3S/c7-5-3-1-2-4-12(5,11)15-16(13,14)6(8,9)10/h5H,1-4H2/q+1
InChIKeyLKUZIRVWBZAVQM-UHFFFAOYSA-N
MW286.65 g/mol
LogP2.22
Rot. Bonds2

About (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 56978320) has the molecular formula C6H9ClF4NO3S+ and a molecular weight of 286.65 g/mol. Its IUPAC name is (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID56978320
Molecular FormulaC6H9ClF4NO3S+
Molecular Weight286.65 g/mol
Exact Mass285.99
IUPAC Name(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CCCCC1Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF4NO3S/c7-5-3-1-2-4-12(5,11)15-16(13,14)6(8,9)10/h5H,1-4H2/q+1
InChIKeyLKUZIRVWBZAVQM-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
(3,5-Dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57029519
(2,6-Dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57151457
(2,3,4,5,6-Pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57272887
[3-Chloro-2-fluoro-5-(trifluoromethyl)piperidin-1-yl] methanesulfonate
CID 146461914

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 56978320) is (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is O=S(=O)(O[N+]1(F)CCCCC1Cl)C(F)(F)F.
What is the InChIKey of (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is LKUZIRVWBZAVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF4NO3S/c7-5-3-1-2-4-12(5,11)15-16(13,14)6(8,9)10/h5H,1-4H2/q+1.
What are the key properties of (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 286.65 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 56978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).