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

C8H11F3N2O4S — CID 83057928

IUPAC4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)CCCC(F)(F)F)CC(=O)N1
InChIInChI=1S/C8H11F3N2O4S/c9-8(10,11)2-1-3-18(16,17)13-4-6(14)12-7(15)5-13/h1-5H2,(H,12,14,15)
InChIKeyVMOUFWGZXORULD-UHFFFAOYSA-N
MW288.25 g/mol
LogP-0.38
Rot. Bonds4

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

4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione (PubChem CID 83057928) has the molecular formula C8H11F3N2O4S and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
PubChem CID83057928
Molecular FormulaC8H11F3N2O4S
Molecular Weight288.25 g/mol
Exact Mass288.04
IUPAC Name4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)CCCC(F)(F)F)CC(=O)N1
InChIInChI=1S/C8H11F3N2O4S/c9-8(10,11)2-1-3-18(16,17)13-4-6(14)12-7(15)5-13/h1-5H2,(H,12,14,15)
InChIKeyVMOUFWGZXORULD-UHFFFAOYSA-N
XLogP-0.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.38
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 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione (CID 83057928) is 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione is O=C1CN(S(=O)(=O)CCCC(F)(F)F)CC(=O)N1.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
The InChIKey is VMOUFWGZXORULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4S/c9-8(10,11)2-1-3-18(16,17)13-4-6(14)12-7(15)5-13/h1-5H2,(H,12,14,15).
What are the key properties of 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione?
4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione has a molecular weight of 288.25 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 83057928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).