2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid

C8H6ClF3N2O4 — CID 138610710

IUPAC2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid
SMILESO=C(O)COc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C8H6ClF3N2O4/c9-6-4(18-2-5(15)16)1-13-14(7(6)17)3-8(10,11)12/h1H,2-3H2,(H,15,16)
InChIKeyLUEMSFOXXSYWIJ-UHFFFAOYSA-N
MW286.59 g/mol
LogP0.92
Rot. Bonds4

About 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid

2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid (PubChem CID 138610710) has the molecular formula C8H6ClF3N2O4 and a molecular weight of 286.59 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid
PubChem CID138610710
Molecular FormulaC8H6ClF3N2O4
Molecular Weight286.59 g/mol
Exact Mass286.00
IUPAC Name2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid
SMILESO=C(O)COc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C8H6ClF3N2O4/c9-6-4(18-2-5(15)16)1-13-14(7(6)17)3-8(10,11)12/h1H,2-3H2,(H,15,16)
InChIKeyLUEMSFOXXSYWIJ-UHFFFAOYSA-N
XLogP0.92
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid (CID 138610710) is 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid is O=C(O)COc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid?
The InChIKey is LUEMSFOXXSYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O4/c9-6-4(18-2-5(15)16)1-13-14(7(6)17)3-8(10,11)12/h1H,2-3H2,(H,15,16).
What are the key properties of 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid?
2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid has a molecular weight of 286.59 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetic acid is sourced from PubChem (CID 138610710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).