2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione

C13H10F4N2O2S — CID 158168157

IUPAC2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione
SMILESCc1cc(F)c(C2N=CC(=O)NC2=O)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F4N2O2S/c1-6-2-8(14)7(3-9(6)22-5-13(15,16)17)11-12(21)19-10(20)4-18-11/h2-4,11H,5H2,1H3,(H,19,20,21)
InChIKeyFXCKRHNEHIKQLL-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.56
Rot. Bonds3

About 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione (PubChem CID 158168157) has the molecular formula C13H10F4N2O2S and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione
PubChem CID158168157
Molecular FormulaC13H10F4N2O2S
Molecular Weight334.29 g/mol
Exact Mass334.04
IUPAC Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione
SMILESCc1cc(F)c(C2N=CC(=O)NC2=O)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F4N2O2S/c1-6-2-8(14)7(3-9(6)22-5-13(15,16)17)11-12(21)19-10(20)4-18-11/h2-4,11H,5H2,1H3,(H,19,20,21)
InChIKeyFXCKRHNEHIKQLL-UHFFFAOYSA-N
XLogP2.56
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
CID 123248438
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde
CID 130332411
5-chloro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 118949111
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 176914050
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
CID 146271200
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione?
The IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione (CID 158168157) is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione is Cc1cc(F)c(C2N=CC(=O)NC2=O)cc1SCC(F)(F)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione?
The InChIKey is FXCKRHNEHIKQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2S/c1-6-2-8(14)7(3-9(6)22-5-13(15,16)17)11-12(21)19-10(20)4-18-11/h2-4,11H,5H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione?
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione has a molecular weight of 334.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione is sourced from PubChem (CID 158168157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).