1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one

C10H11F3N2O — CID 105106819

IUPAC1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCc1cc(C(=O)CCC(F)(F)F)c(C)nn1
InChIInChI=1S/C10H11F3N2O/c1-6-5-8(7(2)15-14-6)9(16)3-4-10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyXZXZJSQQZQPBCE-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.62
Rot. Bonds3

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

1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106819) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
PubChem CID105106819
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCc1cc(C(=O)CCC(F)(F)F)c(C)nn1
InChIInChI=1S/C10H11F3N2O/c1-6-5-8(7(2)15-14-6)9(16)3-4-10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyXZXZJSQQZQPBCE-UHFFFAOYSA-N
XLogP2.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one (CID 105106819) is 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one is Cc1cc(C(=O)CCC(F)(F)F)c(C)nn1.
What is the InChIKey of 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is XZXZJSQQZQPBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-6-5-8(7(2)15-14-6)9(16)3-4-10(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one?
1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 232.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyridazin-4-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).