1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one

C11H13F3N2O — CID 105106896

IUPAC1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCCc1nnc(C)cc1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-3-9-8(6-7(2)15-16-9)10(17)4-5-11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyJECFUXUUUULNEH-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.87
Rot. Bonds4

About 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one

1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106896) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
PubChem CID105106896
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCCc1nnc(C)cc1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-3-9-8(6-7(2)15-16-9)10(17)4-5-11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyJECFUXUUUULNEH-UHFFFAOYSA-N
XLogP2.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-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 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one (CID 105106896) is 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one is CCc1nnc(C)cc1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is JECFUXUUUULNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-3-9-8(6-7(2)15-16-9)10(17)4-5-11(12,13)14/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-methylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).