1-[3-(trifluoromethylsulfonyl)phenyl]piperazine

C11H13F3N2O2S — CID 22397825

IUPAC1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1cccc(N2CCNCC2)c1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)19(17,18)10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
InChIKeyNZTYVGVVZBNRIG-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.39
Rot. Bonds2

About 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine

1-[3-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 22397825) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID22397825
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1cccc(N2CCNCC2)c1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)19(17,18)10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
InChIKeyNZTYVGVVZBNRIG-UHFFFAOYSA-N
XLogP1.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine (CID 22397825) is 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine is O=S(=O)(c1cccc(N2CCNCC2)c1)C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is NZTYVGVVZBNRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)19(17,18)10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2.
What are the key properties of 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
1-[3-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 294.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 22397825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).