[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

C12H15F3N2O3S — CID 141017415

IUPAC[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O3S/c1-16-6-8-17(9-7-16)10-4-2-3-5-11(10)20-21(18,19)12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyPXTMZBNILVBRLU-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.67
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 141017415) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID141017415
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O3S/c1-16-6-8-17(9-7-16)10-4-2-3-5-11(10)20-21(18,19)12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyPXTMZBNILVBRLU-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (CID 141017415) is [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is CN1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is PXTMZBNILVBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-16-6-8-17(9-7-16)10-4-2-3-5-11(10)20-21(18,19)12(13,14)15/h2-5H,6-9H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
[2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 324.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 141017415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).