3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid

C9H10F3N3O3 — CID 80516670

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-13-7-6(8(16)17)1-2-14-15-7/h1-2H,3-5H2,(H,13,15)(H,16,17)
InChIKeySCFCJRPFEULRFG-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.17
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid (PubChem CID 80516670) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid
PubChem CID80516670
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-13-7-6(8(16)17)1-2-14-15-7/h1-2H,3-5H2,(H,13,15)(H,16,17)
InChIKeySCFCJRPFEULRFG-UHFFFAOYSA-N
XLogP1.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid (CID 80516670) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid?
The InChIKey is SCFCJRPFEULRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-4-3-13-7-6(8(16)17)1-2-14-15-7/h1-2H,3-5H2,(H,13,15)(H,16,17).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80516670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).