[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

C12H15F3N2O3S — CID 87722775

IUPAC[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C[C@@H]2CNCCN2)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)21(18,19)20-11-3-1-9(2-4-11)7-10-8-16-5-6-17-10/h1-4,10,16-17H,5-8H2/t10-/m1/s1
InChIKeyTZZMQWADVOUEIM-SNVBAGLBSA-N
MW324.32 g/mol
LogP1.02
Rot. Bonds4

About [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87722775) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87722775
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C[C@@H]2CNCCN2)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)21(18,19)20-11-3-1-9(2-4-11)7-10-8-16-5-6-17-10/h1-4,10,16-17H,5-8H2/t10-/m1/s1
InChIKeyTZZMQWADVOUEIM-SNVBAGLBSA-N
XLogP1.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (CID 87722775) is [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C[C@@H]2CNCCN2)cc1)C(F)(F)F.
What is the InChIKey of [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is TZZMQWADVOUEIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-12(14,15)21(18,19)20-11-3-1-9(2-4-11)7-10-8-16-5-6-17-10/h1-4,10,16-17H,5-8H2/t10-/m1/s1.
What are the key properties of [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 324.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87722775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).