2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate

C10H19F3NO3S+ — CID 137445670

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
SMILESC[N+]1(CCOS(=O)(=O)CC(F)(F)F)CCCCC1
InChIInChI=1S/C10H19F3NO3S/c1-14(5-3-2-4-6-14)7-8-17-18(15,16)9-10(11,12)13/h2-9H2,1H3/q+1
InChIKeyBGEQVWMAHMZYBT-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.53
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 137445670) has the molecular formula C10H19F3NO3S+ and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
PubChem CID137445670
Molecular FormulaC10H19F3NO3S+
Molecular Weight290.33 g/mol
Exact Mass290.10
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
SMILESC[N+]1(CCOS(=O)(=O)CC(F)(F)F)CCCCC1
InChIInChI=1S/C10H19F3NO3S/c1-14(5-3-2-4-6-14)7-8-17-18(15,16)9-10(11,12)13/h2-9H2,1H3/q+1
InChIKeyBGEQVWMAHMZYBT-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate (CID 137445670) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate is C[N+]1(CCOS(=O)(=O)CC(F)(F)F)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is BGEQVWMAHMZYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3NO3S/c1-14(5-3-2-4-6-14)7-8-17-18(15,16)9-10(11,12)13/h2-9H2,1H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 290.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 137445670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).