6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid

C8H7F3N2O4 — CID 106705203

IUPAC6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(COCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)3-17-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyXOSJVOKTLCMRGO-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.48
Rot. Bonds4

About 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid

6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid (PubChem CID 106705203) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
PubChem CID106705203
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(COCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)3-17-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyXOSJVOKTLCMRGO-UHFFFAOYSA-N
XLogP0.48
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2,2-Trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 75526290
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridazine-3-carboxylic acid
CID 114695822
1-(2,2-Difluoroethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695861
6-Oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
6-Oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
CID 114695993
6-Oxo-1-[2-(trifluoromethoxy)ethyl]pyridazine-3-carboxylic acid
CID 114696055
1-(Difluoromethyl)-6-oxopyridazine-3-carboxylic acid
CID 114696062
6-Oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid
CID 114696071
1-(Cyclopropylmethoxymethyl)-6-oxopyridazine-3-carboxylic acid
CID 106929857
1-(Methoxymethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695876
1-(Ethoxymethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695992

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid (CID 106705203) is 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(COCC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid?
The InChIKey is XOSJVOKTLCMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c9-8(10,11)3-17-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16).
What are the key properties of 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid?
6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid has a molecular weight of 252.15 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 106705203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).