2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride

C13H19Cl2F3N2OS — CID 171299355

IUPAC2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
SMILESC[C@@H](c1cc(SC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17F3N2OS.2ClH/c1-9(18-6-4-17-5-7-18)11-8-10(2-3-12(11)19)20-13(14,15)16;;/h2-3,8-9,17,19H,4-7H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyJWXULPGFDLNEIX-WWPIYYJJSA-N
MW379.28 g/mol
LogP3.81
Rot. Bonds3

About 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride

2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride (PubChem CID 171299355) has the molecular formula C13H19Cl2F3N2OS and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
PubChem CID171299355
Molecular FormulaC13H19Cl2F3N2OS
Molecular Weight379.28 g/mol
Exact Mass378.05
IUPAC Name2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
SMILESC[C@@H](c1cc(SC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17F3N2OS.2ClH/c1-9(18-6-4-17-5-7-18)11-8-10(2-3-12(11)19)20-13(14,15)16;;/h2-3,8-9,17,19H,4-7H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyJWXULPGFDLNEIX-WWPIYYJJSA-N
XLogP3.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165322
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
CID 171301860
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
CID 171174552
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-[(1R)-1-piperazin-1-ylethyl]naphthalen-1-ol
CID 171292379
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
2-(1-hydroxy-2-piperazin-1-ylpropyl)-4-(trifluoromethyl)phenol
CID 82262802
1-[(1S)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine
CID 171310237

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride (CID 171299355) is 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride is C[C@@H](c1cc(SC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride?
The InChIKey is JWXULPGFDLNEIX-WWPIYYJJSA-N. The full InChI is InChI=1S/C13H17F3N2OS.2ClH/c1-9(18-6-4-17-5-7-18)11-8-10(2-3-12(11)19)20-13(14,15)16;;/h2-3,8-9,17,19H,4-7H2,1H3;2*1H/t9-;;/m0../s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride?
2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride has a molecular weight of 379.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride is sourced from PubChem (CID 171299355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).