3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione

C9H13F3N2O4S — CID 83058096

IUPAC3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4S/c1-6-8(16)13-7(15)5-14(6)19(17,18)4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,15,16)
InChIKeyVAXCRACKWOYUSD-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.01
Rot. Bonds4

About 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione

3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione (PubChem CID 83058096) has the molecular formula C9H13F3N2O4S and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
PubChem CID83058096
Molecular FormulaC9H13F3N2O4S
Molecular Weight302.27 g/mol
Exact Mass302.05
IUPAC Name3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4S/c1-6-8(16)13-7(15)5-14(6)19(17,18)4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,15,16)
InChIKeyVAXCRACKWOYUSD-UHFFFAOYSA-N
XLogP0.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione (CID 83058096) is 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The InChIKey is VAXCRACKWOYUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4S/c1-6-8(16)13-7(15)5-14(6)19(17,18)4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,15,16).
What are the key properties of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione has a molecular weight of 302.27 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 83058096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).