2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine

C13H17F3N2O2S — CID 65460546

IUPAC2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1(C)CNCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-12(2)9-17-7-8-18(12)21(19,20)11-6-4-3-5-10(11)13(14,15)16/h3-6,17H,7-9H2,1-2H3
InChIKeyXPGSSBKFXOKLQJ-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.08
Rot. Bonds2

About 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine

2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 65460546) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID65460546
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1(C)CNCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-12(2)9-17-7-8-18(12)21(19,20)11-6-4-3-5-10(11)13(14,15)16/h3-6,17H,7-9H2,1-2H3
InChIKeyXPGSSBKFXOKLQJ-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 65460546) is 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine is CC1(C)CNCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is XPGSSBKFXOKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(2)9-17-7-8-18(12)21(19,20)11-6-4-3-5-10(11)13(14,15)16/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 322.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 65460546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).