1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

C12H14F4N2O2S — CID 10616096

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C12H14F4N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyDFHKWSRVWUQAHN-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.78
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 10616096) has the molecular formula C12H14F4N2O2S and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
PubChem CID10616096
Molecular FormulaC12H14F4N2O2S
Molecular Weight326.32 g/mol
Exact Mass326.07
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C12H14F4N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyDFHKWSRVWUQAHN-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(para-tolylsulfonyl)-piperazine
CID 269717
1-[3-(Trifluoromethyl)benzenesulfonyl]piperazine
CID 2305612
1,4-Bis{[2-(trifluoromethyl)phenyl]sulfonyl}piperazine
CID 1190452
1-[(3,4-Difluorophenyl)sulfonyl]-4-(2-phenylethyl)piperazine
CID 6465550
N-methyl-N-(3-methylbutyl)-1-{[3-(trifluoromethyl)phenyl]sulfonyl}piperidin-4-amine
CID 6602880
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperazine
CID 44411668
1-(4-Methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 787171
1-[(3,4-Dimethylphenyl)sulfonyl]-4-methylpiperazine
CID 794419
1-Methyl-4-(toluene-2-sulfonyl)-piperazine
CID 839485
N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088840
Piperazine, 1-((3,5-bis(trifluoromethyl)phenyl)sulfonyl)-, monohydrochloride
CID 3024952
1-[4-(Trifluoromethyl)benzenesulfonyl]piperazine
CID 2554578

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (CID 10616096) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is DFHKWSRVWUQAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 326.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 10616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).