(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol

C15H21F3N2OS — CID 171173999

IUPAC(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
SMILESOCCC[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2OS/c16-15(17,18)22-14-6-2-1-4-12(14)13(5-3-11-21)20-9-7-19-8-10-20/h1-2,4,6,13,19,21H,3,5,7-11H2/t13-/m1/s1
InChIKeyKYEJXDWJMGOSGO-CYBMUJFWSA-N
MW334.41 g/mol
LogP3.02
Rot. Bonds6

About (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol

(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol (PubChem CID 171173999) has the molecular formula C15H21F3N2OS and a molecular weight of 334.41 g/mol. Its IUPAC name is (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
PubChem CID171173999
Molecular FormulaC15H21F3N2OS
Molecular Weight334.41 g/mol
Exact Mass334.13
IUPAC Name(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
SMILESOCCC[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H21F3N2OS/c16-15(17,18)22-14-6-2-1-4-12(14)13(5-3-11-21)20-9-7-19-8-10-20/h1-2,4,6,13,19,21H,3,5,7-11H2/t13-/m1/s1
InChIKeyKYEJXDWJMGOSGO-CYBMUJFWSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171173694
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
(4S)-4-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1R)-1-(2-tert-butylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308376
(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174284
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride
CID 171167042

Frequently Asked Questions

What is the IUPAC name of (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol?
The IUPAC name of (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol (CID 171173999) is (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol.
What is the SMILES notation for (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol?
The canonical SMILES for (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol is OCCC[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1.
What is the InChIKey of (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol?
The InChIKey is KYEJXDWJMGOSGO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21F3N2OS/c16-15(17,18)22-14-6-2-1-4-12(14)13(5-3-11-21)20-9-7-19-8-10-20/h1-2,4,6,13,19,21H,3,5,7-11H2/t13-/m1/s1.
What are the key properties of (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol?
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol has a molecular weight of 334.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol is sourced from PubChem (CID 171173999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).