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

C13H18ClF3N2OS — CID 171174552

IUPAC(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
SMILESCl.OC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(9-19)18-7-5-17-6-8-18;/h1-4,12,17,19H,5-9H2;1H/t12-;/m0./s1
InChIKeyOVNQXRDQDZTMLN-YDALLXLXSA-N
MW342.81 g/mol
LogP2.66
Rot. Bonds4

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

(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride (PubChem CID 171174552) has the molecular formula C13H18ClF3N2OS and a molecular weight of 342.81 g/mol. Its IUPAC name is (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
PubChem CID171174552
Molecular FormulaC13H18ClF3N2OS
Molecular Weight342.81 g/mol
Exact Mass342.08
IUPAC Name(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
SMILESCl.OC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(9-19)18-7-5-17-6-8-18;/h1-4,12,17,19H,5-9H2;1H/t12-;/m0./s1
InChIKeyOVNQXRDQDZTMLN-YDALLXLXSA-N
XLogP2.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
CID 171182558
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580
1-[(1S)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine
CID 171310237
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165322
(2R)-2-piperazin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol;hydrochloride
CID 171174833
(2R)-2-(4-tert-butylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183399
(2S)-2-phenyl-2-piperazin-1-ylethanol;hydrochloride
CID 171183201
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171278996
(2R)-2-(4-methylphenyl)-2-piperazin-1-ylethanol
CID 93470965
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride?
The IUPAC name of (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride (CID 171174552) is (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride is Cl.OC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride?
The InChIKey is OVNQXRDQDZTMLN-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F3N2OS.ClH/c14-13(15,16)20-11-3-1-10(2-4-11)12(9-19)18-7-5-17-6-8-18;/h1-4,12,17,19H,5-9H2;1H/t12-;/m0./s1.
What are the key properties of (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride?
(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride has a molecular weight of 342.81 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171174552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).