5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

C13H11F3N2O2 — CID 163359807

IUPAC5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)
InChIKeyYIASGIMSIFVHQL-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.87
Rot. Bonds3

About 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 163359807) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID163359807
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)
InChIKeyYIASGIMSIFVHQL-UHFFFAOYSA-N
XLogP1.87
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (CID 163359807) is 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is YIASGIMSIFVHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 284.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 163359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).