4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine

C13H16F4N2O2S — CID 91101131

IUPAC4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(C)(=O)=O
InChIInChI=1S/C13H16F4N2O2S/c1-9-8-18(5-6-19(9)22(2,20)21)12-4-3-10(14)7-11(12)13(15,16)17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPHMGNVDFQRQDTI-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds2

About 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine

4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine (PubChem CID 91101131) has the molecular formula C13H16F4N2O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
PubChem CID91101131
Molecular FormulaC13H16F4N2O2S
Molecular Weight340.34 g/mol
Exact Mass340.09
IUPAC Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(C)(=O)=O
InChIInChI=1S/C13H16F4N2O2S/c1-9-8-18(5-6-19(9)22(2,20)21)12-4-3-10(14)7-11(12)13(15,16)17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPHMGNVDFQRQDTI-UHFFFAOYSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine (CID 91101131) is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine is CC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(C)(=O)=O.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is PHMGNVDFQRQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2S/c1-9-8-18(5-6-19(9)22(2,20)21)12-4-3-10(14)7-11(12)13(15,16)17/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine?
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 340.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 91101131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).