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

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Related Compounds

3,6-Dimethylpyridazine-4-carbaldehyde
CID 83872233
1-[6-[3-(Trifluoromethyl)phenyl]pyridazin-4-yl]ethanone
CID 10849344
1-(3-Methyl-6-phenylpyridazin-4-YL)ethanone
CID 71741630
1-(3-chloro-6-methyl-4-pyridazinyl)-Ethanone
CID 10866777
5-Oxo-3-(3-trifluoromethylphenyl)-7,8-dihydro-6H-cinnoline
CID 23086691
7-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one
CID 23086695
1-(4-Fluoro-3-methylphenyl)-3-(6-methylpyridazin-3-yl)propan-1-one
CID 68766446
1-(4-Fluoro-3-methylphenyl)-3-(6-methylpyridazin-3-yl)prop-2-en-1-one
CID 68769223
1-(6-Ethylpyridazin-3-yl)-2,2,2-trifluoroethanone
CID 69790487
1-[5-(3,3-Difluorocyclobutyl)-6-methylpyridazin-3-yl]butan-1-one
CID 117885842
3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one
CID 151803673
1-[6-(Trifluoromethyl)pyridazin-4-yl]ethanone
CID 155216321

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).