[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

C14H19F3N2O3S — CID 57387557

IUPAC[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCN(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H19F3N2O3S/c1-2-7-18-8-10-19(11-9-18)12-3-5-13(6-4-12)22-23(20,21)14(15,16)17/h3-6H,2,7-11H2,1H3
InChIKeyVLEAPBRCZAYLLI-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.45
Rot. Bonds5

About [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 57387557) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID57387557
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCN(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H19F3N2O3S/c1-2-7-18-8-10-19(11-9-18)12-3-5-13(6-4-12)22-23(20,21)14(15,16)17/h3-6H,2,7-11H2,1H3
InChIKeyVLEAPBRCZAYLLI-UHFFFAOYSA-N
XLogP2.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.45
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 [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (CID 57387557) is [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is CCCN1CCN(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is VLEAPBRCZAYLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-2-7-18-8-10-19(11-9-18)12-3-5-13(6-4-12)22-23(20,21)14(15,16)17/h3-6H,2,7-11H2,1H3.
What are the key properties of [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
[4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 352.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57387557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).