1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

C12H13ClF6N2O2S — CID 3024952

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCl.O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C12H12F6N2O2S.ClH/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)23(21,22)20-3-1-19-2-4-20;/h5-7,19H,1-4H2;1H
InChIKeyLREFTIFOIBSXDQ-UHFFFAOYSA-N
MW398.76 g/mol
LogP2.74
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (PubChem CID 3024952) has the molecular formula C12H13ClF6N2O2S and a molecular weight of 398.76 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
PubChem CID3024952
Molecular FormulaC12H13ClF6N2O2S
Molecular Weight398.76 g/mol
Exact Mass398.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCl.O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C12H12F6N2O2S.ClH/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)23(21,22)20-3-1-19-2-4-20;/h5-7,19H,1-4H2;1H
InChIKeyLREFTIFOIBSXDQ-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (CID 3024952) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is Cl.O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The InChIKey is LREFTIFOIBSXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O2S.ClH/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)23(21,22)20-3-1-19-2-4-20;/h5-7,19H,1-4H2;1H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride has a molecular weight of 398.76 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 3024952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).