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

C7H6F3N2O2+ — CID 154674080

IUPAC1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](CC(F)(F)F)nc1
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)4-12-2-1-5(3-11-12)6(13)14/h1-3H,4H2/p+1
InChIKeyFGJLGHDFCGHFMF-UHFFFAOYSA-O
MW207.13 g/mol
LogP0.63
Rot. Bonds2

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

1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid (PubChem CID 154674080) has the molecular formula C7H6F3N2O2+ and a molecular weight of 207.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid
PubChem CID154674080
Molecular FormulaC7H6F3N2O2+
Molecular Weight207.13 g/mol
Exact Mass207.04
IUPAC Name1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](CC(F)(F)F)nc1
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)4-12-2-1-5(3-11-12)6(13)14/h1-3H,4H2/p+1
InChIKeyFGJLGHDFCGHFMF-UHFFFAOYSA-O
XLogP0.63
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid (CID 154674080) is 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid is O=C(O)c1cc[n+](CC(F)(F)F)nc1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid?
The InChIKey is FGJLGHDFCGHFMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5F3N2O2/c8-7(9,10)4-12-2-1-5(3-11-12)6(13)14/h1-3H,4H2/p+1.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid?
1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid has a molecular weight of 207.13 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyridazin-1-ium-4-carboxylic acid is sourced from PubChem (CID 154674080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).