piperidin-4-ylmethyl trifluoromethanesulfonate

C7H12F3NO3S — CID 56973573

IUPACpiperidin-4-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)15(12,13)14-5-6-1-3-11-4-2-6/h6,11H,1-5H2
InChIKeyZOLMABZRMSAAGM-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.85
Rot. Bonds3

About piperidin-4-ylmethyl trifluoromethanesulfonate

piperidin-4-ylmethyl trifluoromethanesulfonate (PubChem CID 56973573) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is piperidin-4-ylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl trifluoromethanesulfonate
PubChem CID56973573
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Namepiperidin-4-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)15(12,13)14-5-6-1-3-11-4-2-6/h6,11H,1-5H2
InChIKeyZOLMABZRMSAAGM-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
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 piperidin-4-ylmethyl trifluoromethanesulfonate?
The IUPAC name of piperidin-4-ylmethyl trifluoromethanesulfonate (CID 56973573) is piperidin-4-ylmethyl trifluoromethanesulfonate.
What is the SMILES notation for piperidin-4-ylmethyl trifluoromethanesulfonate?
The canonical SMILES for piperidin-4-ylmethyl trifluoromethanesulfonate is O=S(=O)(OCC1CCNCC1)C(F)(F)F.
What is the InChIKey of piperidin-4-ylmethyl trifluoromethanesulfonate?
The InChIKey is ZOLMABZRMSAAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c8-7(9,10)15(12,13)14-5-6-1-3-11-4-2-6/h6,11H,1-5H2.
What are the key properties of piperidin-4-ylmethyl trifluoromethanesulfonate?
piperidin-4-ylmethyl trifluoromethanesulfonate has a molecular weight of 247.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 56973573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).