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

C16H24F3N3O — CID 126862622

IUPAC6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C16H24F3N3O/c1-15(2,3)13-4-5-14(23)22(20-13)10-12-6-8-21(9-7-12)11-16(17,18)19/h4-5,12H,6-11H2,1-3H3
InChIKeyVIEOMFHQTIKRIF-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.82
Rot. Bonds3

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

6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862622) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862622
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C16H24F3N3O/c1-15(2,3)13-4-5-14(23)22(20-13)10-12-6-8-21(9-7-12)11-16(17,18)19/h4-5,12H,6-11H2,1-3H3
InChIKeyVIEOMFHQTIKRIF-UHFFFAOYSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862622) is 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is VIEOMFHQTIKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-15(2,3)13-4-5-14(23)22(20-13)10-12-6-8-21(9-7-12)11-16(17,18)19/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 331.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).