1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine

C14H19F3N2O2S — CID 171162703

IUPAC1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C14H19F3N2O2S/c1-22(20,21)12-4-2-11(3-5-12)13(10-14(15,16)17)19-8-6-18-7-9-19/h2-5,13,18H,6-10H2,1H3/t13-/m0/s1
InChIKeyCAZCWKRVTLRHRU-ZDUSSCGKSA-N
MW336.38 g/mol
LogP1.99
Rot. Bonds4

About 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine

1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine (PubChem CID 171162703) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
PubChem CID171162703
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C14H19F3N2O2S/c1-22(20,21)12-4-2-11(3-5-12)13(10-14(15,16)17)19-8-6-18-7-9-19/h2-5,13,18H,6-10H2,1H3/t13-/m0/s1
InChIKeyCAZCWKRVTLRHRU-ZDUSSCGKSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171162701
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 171178301
(2R)-2-(4-methylsulfonylphenyl)-2-piperazin-1-ylethanol
CID 171183294
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine;hydrochloride
CID 171178302
1-[(1S)-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171272714
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1S)-1-(4-methylsulfonylphenyl)butyl]piperazine;dihydrochloride
CID 171272715
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine (CID 171162703) is 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine is CS(=O)(=O)c1ccc([C@H](CC(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine?
The InChIKey is CAZCWKRVTLRHRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-22(20,21)12-4-2-11(3-5-12)13(10-14(15,16)17)19-8-6-18-7-9-19/h2-5,13,18H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine has a molecular weight of 336.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine is sourced from PubChem (CID 171162703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).