3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one

C10H17F3N2O3S — CID 82903557

IUPAC3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(2)8(16)14-5-6-15(9)19(17,18)7-3-4-10(11,12)13/h3-7H2,1-2H3,(H,14,16)
InChIKeyWIJZJSRTZYAHTA-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.87
Rot. Bonds4

About 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one

3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one (PubChem CID 82903557) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
PubChem CID82903557
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(2)8(16)14-5-6-15(9)19(17,18)7-3-4-10(11,12)13/h3-7H2,1-2H3,(H,14,16)
InChIKeyWIJZJSRTZYAHTA-UHFFFAOYSA-N
XLogP0.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one (CID 82903557) is 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one is CC1(C)C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The InChIKey is WIJZJSRTZYAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-9(2)8(16)14-5-6-15(9)19(17,18)7-3-4-10(11,12)13/h3-7H2,1-2H3,(H,14,16).
What are the key properties of 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one has a molecular weight of 302.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one is sourced from PubChem (CID 82903557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).