2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate

C9H16F3NO3S — CID 58234391

IUPAC2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate
SMILESCN1CCC(CCOS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c1-13-5-2-8(3-6-13)4-7-16-17(14,15)9(10,11)12/h8H,2-7H2,1H3
InChIKeyZJIHQFNSQMYWKQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.58
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate

2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate (PubChem CID 58234391) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate
PubChem CID58234391
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate
SMILESCN1CCC(CCOS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c1-13-5-2-8(3-6-13)4-7-16-17(14,15)9(10,11)12/h8H,2-7H2,1H3
InChIKeyZJIHQFNSQMYWKQ-UHFFFAOYSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate (CID 58234391) is 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate is CN1CCC(CCOS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The InChIKey is ZJIHQFNSQMYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-13-5-2-8(3-6-13)4-7-16-17(14,15)9(10,11)12/h8H,2-7H2,1H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 58234391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).