6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

C8H10F3N3O2 — CID 116788343

IUPAC6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESNc1ccc(=O)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-4-3-14-7(15)2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13)
InChIKeyZBLMLQYNVFDWEG-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.40
Rot. Bonds4

About 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 116788343) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID116788343
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESNc1ccc(=O)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-4-3-14-7(15)2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13)
InChIKeyZBLMLQYNVFDWEG-UHFFFAOYSA-N
XLogP0.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
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 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 116788343) is 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is Nc1ccc(=O)n(CCOCC(F)(F)F)n1.
What is the InChIKey of 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is ZBLMLQYNVFDWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-4-3-14-7(15)2-1-6(12)13-14/h1-2H,3-5H2,(H2,12,13).
What are the key properties of 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 237.18 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 116788343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).