2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C10H17F3N2O3S — CID 136518586

IUPAC2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CS(C)(=O)=O)CCN1CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-8-5-14(9(16)6-19(2,17)18)3-4-15(8)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyFWTSREAIWRKVFS-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.13
Rot. Bonds3

About 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 136518586) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID136518586
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CS(C)(=O)=O)CCN1CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-8-5-14(9(16)6-19(2,17)18)3-4-15(8)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyFWTSREAIWRKVFS-UHFFFAOYSA-N
XLogP0.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 136518586) is 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is CC1CN(C(=O)CS(C)(=O)=O)CCN1CC(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is FWTSREAIWRKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-8-5-14(9(16)6-19(2,17)18)3-4-15(8)7-10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 302.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 136518586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).