1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride

C12H15ClF4N2O2S — CID 119982241

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CCN1.Cl
InChIInChI=1S/C12H14F4N2O2S.ClH/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13;/h2-3,6,8,17H,4-5,7H2,1H3;1H
InChIKeyBEZCRAPTTFFUOX-UHFFFAOYSA-N
MW362.78 g/mol
LogP2.25
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 119982241) has the molecular formula C12H15ClF4N2O2S and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID119982241
Molecular FormulaC12H15ClF4N2O2S
Molecular Weight362.78 g/mol
Exact Mass362.05
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CCN1.Cl
InChIInChI=1S/C12H14F4N2O2S.ClH/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13;/h2-3,6,8,17H,4-5,7H2,1H3;1H
InChIKeyBEZCRAPTTFFUOX-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride (CID 119982241) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CCN1.Cl.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is BEZCRAPTTFFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2S.ClH/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13;/h2-3,6,8,17H,4-5,7H2,1H3;1H.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride?
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 362.78 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119982241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).