3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione

C13H13F3N2O2 — CID 64956531

IUPAC3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-9-12(20)18(7-11(19)17-9)10-6-4-3-5-8(10)13(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,19)
InChIKeyWFRLTAPAABHXQK-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.95
Rot. Bonds2

About 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione

3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione (PubChem CID 64956531) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
PubChem CID64956531
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-9-12(20)18(7-11(19)17-9)10-6-4-3-5-8(10)13(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,19)
InChIKeyWFRLTAPAABHXQK-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione (CID 64956531) is 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione is CCC1NC(=O)CN(c2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione?
The InChIKey is WFRLTAPAABHXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-9-12(20)18(7-11(19)17-9)10-6-4-3-5-8(10)13(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,19).
What are the key properties of 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione?
3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione has a molecular weight of 286.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione is sourced from PubChem (CID 64956531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).