1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid

C7H7F2N2O2+ — CID 155054434

IUPAC1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](CC(F)F)nc1
InChIInChI=1S/C7H6F2N2O2/c8-6(9)4-11-2-1-5(3-10-11)7(12)13/h1-3,6H,4H2/p+1
InChIKeyIUZCYRHJEZQWIY-UHFFFAOYSA-O
MW189.14 g/mol
LogP0.33
Rot. Bonds3

About 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid

1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid (PubChem CID 155054434) has the molecular formula C7H7F2N2O2+ and a molecular weight of 189.14 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid
PubChem CID155054434
Molecular FormulaC7H7F2N2O2+
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](CC(F)F)nc1
InChIInChI=1S/C7H6F2N2O2/c8-6(9)4-11-2-1-5(3-10-11)7(12)13/h1-3,6H,4H2/p+1
InChIKeyIUZCYRHJEZQWIY-UHFFFAOYSA-O
XLogP0.33
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pyridazine-4-carboxylic Acid
CID 2761046
3-[4-(2,2,2-Trifluoroethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 153586218
1-(2,2,2-Trifluoroethyl)pyridazin-1-ium-4-carboxylic acid
CID 154674080
Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674130
1-(3-Carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
CID 154674143
2-(2,2-Difluoroethyl)pyridazin-2-ium-4-carboxylic acid
CID 154674164
1-(2-Methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674165
1-[3-(Methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674183
1-[3-(Dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674187
1-[3-(Methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
CID 154674191
1-[2-(Methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
CID 154674204
1-(2-Methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane
CID 154674209

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid (CID 155054434) is 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid is O=C(O)c1cc[n+](CC(F)F)nc1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The InChIKey is IUZCYRHJEZQWIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6F2N2O2/c8-6(9)4-11-2-1-5(3-10-11)7(12)13/h1-3,6H,4H2/p+1.
What are the key properties of 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid?
1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid has a molecular weight of 189.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyridazin-1-ium-4-carboxylic acid is sourced from PubChem (CID 155054434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).