2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride

C13H18ClF3N2OS — CID 3041685

IUPAC2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-12-3-1-2-11(10-12)18-6-4-17(5-7-18)8-9-19;/h1-3,10,19H,4-9H2;1H
InChIKeyVYYDWXVNXPMUHT-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride (PubChem CID 3041685) has the molecular formula C13H18ClF3N2OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride
PubChem CID3041685
Molecular FormulaC13H18ClF3N2OS
Molecular Weight342.81 g/mol
Exact Mass342.08
IUPAC Name2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-12-3-1-2-11(10-12)18-6-4-17(5-7-18)8-9-19;/h1-3,10,19H,4-9H2;1H
InChIKeyVYYDWXVNXPMUHT-UHFFFAOYSA-N
XLogP2.83
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride (CID 3041685) is 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride is Cl.OCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is VYYDWXVNXPMUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-12-3-1-2-11(10-12)18-6-4-17(5-7-18)8-9-19;/h1-3,10,19H,4-9H2;1H.
What are the key properties of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride?
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 342.81 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 3041685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).