piperidin-3-yl trifluoromethanesulfonate

C6H10F3NO3S — CID 53346619

IUPACpiperidin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2
InChIKeyORJHTTZPYNYHFV-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.60
Rot. Bonds2

About piperidin-3-yl trifluoromethanesulfonate

piperidin-3-yl trifluoromethanesulfonate (PubChem CID 53346619) has the molecular formula C6H10F3NO3S and a molecular weight of 233.21 g/mol. Its IUPAC name is piperidin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepiperidin-3-yl trifluoromethanesulfonate
PubChem CID53346619
Molecular FormulaC6H10F3NO3S
Molecular Weight233.21 g/mol
Exact Mass233.03
IUPAC Namepiperidin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2
InChIKeyORJHTTZPYNYHFV-UHFFFAOYSA-N
XLogP0.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.60
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-3-yl trifluoromethanesulfonate?
The IUPAC name of piperidin-3-yl trifluoromethanesulfonate (CID 53346619) is piperidin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for piperidin-3-yl trifluoromethanesulfonate?
The canonical SMILES for piperidin-3-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCNC1)C(F)(F)F.
What is the InChIKey of piperidin-3-yl trifluoromethanesulfonate?
The InChIKey is ORJHTTZPYNYHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2.
What are the key properties of piperidin-3-yl trifluoromethanesulfonate?
piperidin-3-yl trifluoromethanesulfonate has a molecular weight of 233.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 53346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).