1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine

C15H21F3N2O2S — CID 171162701

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C15H21F3N2O2S/c1-23(21,22)13-4-2-12(3-5-13)14(6-7-15(16,17)18)20-10-8-19-9-11-20/h2-5,14,19H,6-11H2,1H3/t14-/m0/s1
InChIKeyOYNZAAPMZKBLSP-AWEZNQCLSA-N
MW350.41 g/mol
LogP2.38
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine

1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine (PubChem CID 171162701) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
PubChem CID171162701
Molecular FormulaC15H21F3N2O2S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C15H21F3N2O2S/c1-23(21,22)13-4-2-12(3-5-13)14(6-7-15(16,17)18)20-10-8-19-9-11-20/h2-5,14,19H,6-11H2,1H3/t14-/m0/s1
InChIKeyOYNZAAPMZKBLSP-AWEZNQCLSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
CID 171162703
1-[(1S)-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171272714
1-[(1S)-1-(4-methylsulfonylphenyl)butyl]piperazine;dihydrochloride
CID 171272715
(2R)-2-(4-methylsulfonylphenyl)-2-piperazin-1-ylethanol
CID 171183294
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 171178301
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine;hydrochloride
CID 171178302
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine (CID 171162701) is 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine is CS(=O)(=O)c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine?
The InChIKey is OYNZAAPMZKBLSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-23(21,22)13-4-2-12(3-5-13)14(6-7-15(16,17)18)20-10-8-19-9-11-20/h2-5,14,19H,6-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine?
1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine has a molecular weight of 350.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine is sourced from PubChem (CID 171162701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).