5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one

C13H17F3N2O — CID 176969177

IUPAC5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one
SMILESCCCC(CC(=O)CC)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N2O/c1-3-5-9(6-10(19)4-2)11-7-18-12(8-17-11)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyLMAJAQZIUYIEEG-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.75
Rot. Bonds6

About 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one

5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one (PubChem CID 176969177) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one
PubChem CID176969177
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one
SMILESCCCC(CC(=O)CC)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N2O/c1-3-5-9(6-10(19)4-2)11-7-18-12(8-17-11)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyLMAJAQZIUYIEEG-UHFFFAOYSA-N
XLogP3.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-pentan-2-yl-5-(trifluoromethyl)pyrazine
CID 137409409
1-[5-(trifluoromethyl)pyrazin-2-yl]ethanethiol
CID 134474838
(1R)-N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]ethanamine
CID 163383034
3-amino-N-[6-(trifluoromethyl)-3-pyridinyl]hexanamide
CID 82817087
2-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 162613726
2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
CID 121348147
2,2-dihydroxy-1-[5-(trifluoromethyl)pyrazin-2-yl]ethanone
CID 171098992
N-(1-pyridin-2-ylbutyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69375151
N-pentan-2-yl-6-(trifluoromethyl)pyridin-3-amine
CID 82810705
2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide
CID 82817487
2-(1,1-difluoroethyl)-5-propan-2-ylpyrazine
CID 122532912
N-[(2S,3S)-2-ethyl-3-hydroxy-2-methylbutyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 97349839

Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one?
The IUPAC name of 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one (CID 176969177) is 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one.
What is the SMILES notation for 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one?
The canonical SMILES for 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one is CCCC(CC(=O)CC)c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one?
The InChIKey is LMAJAQZIUYIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-5-9(6-10(19)4-2)11-7-18-12(8-17-11)13(14,15)16/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one?
5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one has a molecular weight of 274.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)pyrazin-2-yl]octan-3-one is sourced from PubChem (CID 176969177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).