2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one

C9H11F3N2O — CID 167172098

IUPAC2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)14-7(15)4-6(5-13-14)9(10,11)12/h4-5H,1-3H3
InChIKeyZNVKYKIAKJLYEF-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.02
Rot. Bonds

About 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one

2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 167172098) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID167172098
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)14-7(15)4-6(5-13-14)9(10,11)12/h4-5H,1-3H3
InChIKeyZNVKYKIAKJLYEF-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one (CID 167172098) is 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one is CC(C)(C)n1ncc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ZNVKYKIAKJLYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-8(2,3)14-7(15)4-6(5-13-14)9(10,11)12/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one?
2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 220.19 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167172098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).