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

C13H10ClF3N2O2 — CID 166951751

IUPAC5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]c(Cl)c(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H10ClF3N2O2/c14-10-9(18-11(20)12(21)19-10)6-3-7-1-4-8(5-2-7)13(15,16)17/h1-2,4-5H,3,6H2,(H,18,20)(H,19,21)
InChIKeyYVUBTMDDRYHPIQ-UHFFFAOYSA-N
MW318.68 g/mol
LogP2.52
Rot. Bonds3

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

5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951751) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951751
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]c(Cl)c(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H10ClF3N2O2/c14-10-9(18-11(20)12(21)19-10)6-3-7-1-4-8(5-2-7)13(15,16)17/h1-2,4-5H,3,6H2,(H,18,20)(H,19,21)
InChIKeyYVUBTMDDRYHPIQ-UHFFFAOYSA-N
XLogP2.52
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 52.52
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-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (CID 166951751) is 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]c(Cl)c(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is YVUBTMDDRYHPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-10-9(18-11(20)12(21)19-10)6-3-7-1-4-8(5-2-7)13(15,16)17/h1-2,4-5H,3,6H2,(H,18,20)(H,19,21).
What are the key properties of 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 318.68 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).