[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

C13H16F3NO3S — CID 11723696

IUPAC[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO3S/c1-17-7-3-5-11(9-17)10-4-2-6-12(8-10)20-21(18,19)13(14,15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1
InChIKeyFNUIZCKBCPUNIM-LLVKDONJSA-N
MW323.34 g/mol
LogP2.72
Rot. Bonds3

About [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 11723696) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID11723696
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO3S/c1-17-7-3-5-11(9-17)10-4-2-6-12(8-10)20-21(18,19)13(14,15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1
InChIKeyFNUIZCKBCPUNIM-LLVKDONJSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.72
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-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (CID 11723696) is [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is CN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1.
What is the InChIKey of [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is FNUIZCKBCPUNIM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-17-7-3-5-11(9-17)10-4-2-6-12(8-10)20-21(18,19)13(14,15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 323.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-methylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11723696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).