(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C7H12F4NO3S+ — CID 57020031

IUPAC(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC[N+](F)(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F4NO3S/c1-6-2-4-12(11,5-3-6)15-16(13,14)7(8,9)10/h6H,2-5H2,1H3/q+1
InChIKeyWNYRVMNMSBXMAS-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.90
Rot. Bonds2

About (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57020031) has the molecular formula C7H12F4NO3S+ and a molecular weight of 266.24 g/mol. Its IUPAC name is (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57020031
Molecular FormulaC7H12F4NO3S+
Molecular Weight266.24 g/mol
Exact Mass266.05
IUPAC Name(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCC1CC[N+](F)(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F4NO3S/c1-6-2-4-12(11,5-3-6)15-16(13,14)7(8,9)10/h6H,2-5H2,1H3/q+1
InChIKeyWNYRVMNMSBXMAS-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.90
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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Related Compounds

(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
(1-Butyl-3-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91152583
[1-Fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57171896
[1-Fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57252359
(1-Fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57268616
4-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 59862807
1-Methylsulfonyl-4-(trifluoromethyl)piperidine
CID 65545889
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 68261275
(1,3-Dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90697971
[3-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90872796
[4-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90948798
(3-Methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90982116

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57020031) is (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CC1CC[N+](F)(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is WNYRVMNMSBXMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4NO3S/c1-6-2-4-12(11,5-3-6)15-16(13,14)7(8,9)10/h6H,2-5H2,1H3/q+1.
What are the key properties of (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 266.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).