[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate

C15H20F3NO3S — CID 12988960

IUPAC[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3NO3S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22-23(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3
InChIKeyMGMFHKURJDAQBG-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.50
Rot. Bonds5

About [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate

[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 12988960) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID12988960
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3NO3S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22-23(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3
InChIKeyMGMFHKURJDAQBG-UHFFFAOYSA-N
XLogP3.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.50
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 [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (CID 12988960) is [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate is CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is MGMFHKURJDAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22-23(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3.
What are the key properties of [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
[3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 351.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 12988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).