5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

C14H13F3N2O2 — CID 166952008

IUPAC5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESCc1[nH]c(=O)c(=O)[nH]c1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2/c1-8-11(19-13(21)12(20)18-8)7-4-9-2-5-10(6-3-9)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,18,20)(H,19,21)
InChIKeyQBMHQLBRRKHPNF-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.18
Rot. Bonds3

About 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166952008) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166952008
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESCc1[nH]c(=O)c(=O)[nH]c1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2/c1-8-11(19-13(21)12(20)18-8)7-4-9-2-5-10(6-3-9)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,18,20)(H,19,21)
InChIKeyQBMHQLBRRKHPNF-UHFFFAOYSA-N
XLogP2.18
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.18
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-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (CID 166952008) is 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is Cc1[nH]c(=O)c(=O)[nH]c1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is QBMHQLBRRKHPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8-11(19-13(21)12(20)18-8)7-4-9-2-5-10(6-3-9)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 298.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166952008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).