2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

C8H10F3N3O — CID 62851211

IUPAC2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESO=c1cccnn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)6-12-4-5-14-7(15)2-1-3-13-14/h1-3,12H,4-6H2
InChIKeyJMPSSQKWDXSKEW-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.40
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (PubChem CID 62851211) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
PubChem CID62851211
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESO=c1cccnn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)6-12-4-5-14-7(15)2-1-3-13-14/h1-3,12H,4-6H2
InChIKeyJMPSSQKWDXSKEW-UHFFFAOYSA-N
XLogP0.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (CID 62851211) is 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is O=c1cccnn1CCNCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The InChIKey is JMPSSQKWDXSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)6-12-4-5-14-7(15)2-1-3-13-14/h1-3,12H,4-6H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one has a molecular weight of 221.18 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 62851211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).