2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride

C15H20ClF3N2OS — CID 71782664

IUPAC2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSCc1ccccc1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)12-19-6-8-20(9-7-19)14(21)11-22-10-13-4-2-1-3-5-13;/h1-5H,6-12H2;1H
InChIKeyQXCOKNRVEVIBEP-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.05
Rot. Bonds5

About 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride

2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 71782664) has the molecular formula C15H20ClF3N2OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID71782664
Molecular FormulaC15H20ClF3N2OS
Molecular Weight368.85 g/mol
Exact Mass368.09
IUPAC Name2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSCc1ccccc1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)12-19-6-8-20(9-7-19)14(21)11-22-10-13-4-2-1-3-5-13;/h1-5H,6-12H2;1H
InChIKeyQXCOKNRVEVIBEP-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride (CID 71782664) is 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CSCc1ccccc1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is QXCOKNRVEVIBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)12-19-6-8-20(9-7-19)14(21)11-22-10-13-4-2-1-3-5-13;/h1-5H,6-12H2;1H.
What are the key properties of 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride?
2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 368.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 71782664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).