(4-piperazin-1-ylphenyl) trifluoromethanesulfonate

C11H13F3N2O3S — CID 23288768

IUPAC(4-piperazin-1-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N2CCNCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)20(17,18)19-10-3-1-9(2-4-10)16-7-5-15-6-8-16/h1-4,15H,5-8H2
InChIKeyQUJJFZWCHUYYAV-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.32
Rot. Bonds3

About (4-piperazin-1-ylphenyl) trifluoromethanesulfonate

(4-piperazin-1-ylphenyl) trifluoromethanesulfonate (PubChem CID 23288768) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is (4-piperazin-1-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-piperazin-1-ylphenyl) trifluoromethanesulfonate
PubChem CID23288768
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name(4-piperazin-1-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N2CCNCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)20(17,18)19-10-3-1-9(2-4-10)16-7-5-15-6-8-16/h1-4,15H,5-8H2
InChIKeyQUJJFZWCHUYYAV-UHFFFAOYSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
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-piperazin-1-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-piperazin-1-ylphenyl) trifluoromethanesulfonate (CID 23288768) is (4-piperazin-1-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-piperazin-1-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-piperazin-1-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N2CCNCC2)cc1)C(F)(F)F.
What is the InChIKey of (4-piperazin-1-ylphenyl) trifluoromethanesulfonate?
The InChIKey is QUJJFZWCHUYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)20(17,18)19-10-3-1-9(2-4-10)16-7-5-15-6-8-16/h1-4,15H,5-8H2.
What are the key properties of (4-piperazin-1-ylphenyl) trifluoromethanesulfonate?
(4-piperazin-1-ylphenyl) trifluoromethanesulfonate has a molecular weight of 310.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 23288768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).