(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

C6H8Cl2F4NO3S+ — CID 57029519

IUPAC(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CC(Cl)CC(Cl)C1)C(F)(F)F
InChIInChI=1S/C6H8Cl2F4NO3S/c7-4-1-5(8)3-13(12,2-4)16-17(14,15)6(9,10)11/h4-5H,1-3H2/q+1
InChIKeyPLBDTRANQHVTLS-UHFFFAOYSA-N
MW321.10 g/mol
LogP2.09
Rot. Bonds2

About (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57029519) has the molecular formula C6H8Cl2F4NO3S+ and a molecular weight of 321.10 g/mol. Its IUPAC name is (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57029519
Molecular FormulaC6H8Cl2F4NO3S+
Molecular Weight321.10 g/mol
Exact Mass319.95
IUPAC Name(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CC(Cl)CC(Cl)C1)C(F)(F)F
InChIInChI=1S/C6H8Cl2F4NO3S/c7-4-1-5(8)3-13(12,2-4)16-17(14,15)6(9,10)11/h4-5H,1-3H2/q+1
InChIKeyPLBDTRANQHVTLS-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56978320
(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
3,5-Dichloro-1-fluoropiperidin-1-ium;trifluoromethanesulfonate
CID 140011750
[3-Chloro-2-fluoro-5-(trifluoromethyl)piperidin-1-yl] methanesulfonate
CID 146461914
[5-Chloro-2-(trifluoromethyl)piperidin-1-yl] methanesulfonate
CID 146461961

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57029519) is (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is O=S(=O)(O[N+]1(F)CC(Cl)CC(Cl)C1)C(F)(F)F.
What is the InChIKey of (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is PLBDTRANQHVTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2F4NO3S/c7-4-1-5(8)3-13(12,2-4)16-17(14,15)6(9,10)11/h4-5H,1-3H2/q+1.
What are the key properties of (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 321.10 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57029519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).