3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid

C8H5F3N2O4 — CID 126666663

IUPAC3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid
SMILESO=C(O)CC(=O)Oc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)4-2-13-5(3-12-4)17-7(16)1-6(14)15/h2-3H,1H2,(H,14,15)
InChIKeyPUKQZTFFVAOGIP-UHFFFAOYSA-N
MW250.13 g/mol
LogP0.88
Rot. Bonds3

About 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid

3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid (PubChem CID 126666663) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid
PubChem CID126666663
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Name3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid
SMILESO=C(O)CC(=O)Oc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)4-2-13-5(3-12-4)17-7(16)1-6(14)15/h2-3H,1H2,(H,14,15)
InChIKeyPUKQZTFFVAOGIP-UHFFFAOYSA-N
XLogP0.88
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid
CID 66916961
2-(2-methylprop-2-enoxy)-5-(trifluoromethyl)pyrazine
CID 176926467
2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
CID 121348147
[5-(trifluoromethyl)-2-pyridinyl] 2-hydroxyacetate
CID 86171784
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 131472859
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90416346
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid
CID 94077245
2,2-dihydroxy-1-[5-(trifluoromethyl)pyrazin-2-yl]ethanone
CID 171098992

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid?
The IUPAC name of 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid (CID 126666663) is 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid?
The canonical SMILES for 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid is O=C(O)CC(=O)Oc1cnc(C(F)(F)F)cn1.
What is the InChIKey of 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid?
The InChIKey is PUKQZTFFVAOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c9-8(10,11)4-2-13-5(3-12-4)17-7(16)1-6(14)15/h2-3H,1H2,(H,14,15).
What are the key properties of 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid?
3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid has a molecular weight of 250.13 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid is sourced from PubChem (CID 126666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).