6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one

C13H18F3N3O — CID 126854369

IUPAC6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18F3N3O/c1-10-2-3-12(20)19(17-10)8-11-4-6-18(7-5-11)9-13(14,15)16/h2-3,11H,4-9H2,1H3
InChIKeyZOIMGXHVDXBSOM-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.83
Rot. Bonds3

About 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one

6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126854369) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126854369
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18F3N3O/c1-10-2-3-12(20)19(17-10)8-11-4-6-18(7-5-11)9-13(14,15)16/h2-3,11H,4-9H2,1H3
InChIKeyZOIMGXHVDXBSOM-UHFFFAOYSA-N
XLogP1.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126854369) is 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one is Cc1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is ZOIMGXHVDXBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-10-2-3-12(20)19(17-10)8-11-4-6-18(7-5-11)9-13(14,15)16/h2-3,11H,4-9H2,1H3.
What are the key properties of 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 289.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126854369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).