1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine

C13H17F3N2O2S — CID 171178301

IUPAC1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18/h2-5,12,17H,6-9H2,1H3/t12-/m1/s1
InChIKeyRJWWNWRDZTURCY-GFCCVEGCSA-N
MW322.35 g/mol
LogP1.60
Rot. Bonds3

About 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine

1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine (PubChem CID 171178301) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
PubChem CID171178301
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
SMILESCS(=O)(=O)c1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18/h2-5,12,17H,6-9H2,1H3/t12-/m1/s1
InChIKeyRJWWNWRDZTURCY-GFCCVEGCSA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine;hydrochloride
CID 171178302
1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
CID 171162703
1-[(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171162701
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666
(2R)-2-(4-methylsulfonylphenyl)-2-piperazin-1-ylethanol
CID 171183294
1-[(1R)-1-(4-methylsulfonylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171285322
1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848
1-[(1S)-1-(4-methylsulfonylphenyl)butyl]piperazine
CID 171272714
1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
trimethyl-[4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenoxy]silane;hydrochloride
CID 171176581

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine (CID 171178301) is 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine is CS(=O)(=O)c1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine?
The InChIKey is RJWWNWRDZTURCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-21(19,20)11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18/h2-5,12,17H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine?
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine has a molecular weight of 322.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine is sourced from PubChem (CID 171178301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).