[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C8H8F10NO3S+ — CID 57252359

IUPAC[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H8F10NO3S/c9-6(10,11)4-1-5(7(12,13)14)3-19(18,2-4)22-23(20,21)8(15,16)17/h4-5H,1-3H2/q+1
InChIKeySIPBPKQUXHHLCD-UHFFFAOYSA-N
MW388.20 g/mol
LogP3.23
Rot. Bonds2

About [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 57252359) has the molecular formula C8H8F10NO3S+ and a molecular weight of 388.20 g/mol. Its IUPAC name is [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID57252359
Molecular FormulaC8H8F10NO3S+
Molecular Weight388.20 g/mol
Exact Mass388.01
IUPAC Name[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H8F10NO3S/c9-6(10,11)4-1-5(7(12,13)14)3-19(18,2-4)22-23(20,21)8(15,16)17/h4-5H,1-3H2/q+1
InChIKeySIPBPKQUXHHLCD-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.23
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
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
(1-Fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57020031
[1-Fluoro-2-(fluoromethyl)-4,6-dimethylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57171896
(1-Fluoro-2,4,6-trimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57268616
(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
(1-Butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90999675
[1-(2,2,2-Trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 91116142

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 57252359) is [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is O=S(=O)(O[N+]1(F)CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is SIPBPKQUXHHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F10NO3S/c9-6(10,11)4-1-5(7(12,13)14)3-19(18,2-4)22-23(20,21)8(15,16)17/h4-5H,1-3H2/q+1.
What are the key properties of [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 388.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57252359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).