2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one

C9H11ClF2N2O — CID 19081385

IUPAC2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C9H11ClF2N2O/c1-9(2,3)14-8(15)6(7(11)12)5(10)4-13-14/h4,7H,1-3H3
InChIKeyGBZMWUDXHCUSHV-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.59
Rot. Bonds1

About 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one

2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one (PubChem CID 19081385) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one
PubChem CID19081385
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C9H11ClF2N2O/c1-9(2,3)14-8(15)6(7(11)12)5(10)4-13-14/h4,7H,1-3H3
InChIKeyGBZMWUDXHCUSHV-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.59
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-chloro-4-(difluoromethyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one (CID 19081385) is 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one is CC(C)(C)n1ncc(Cl)c(C(F)F)c1=O.
What is the InChIKey of 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one?
The InChIKey is GBZMWUDXHCUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-9(2,3)14-8(15)6(7(11)12)5(10)4-13-14/h4,7H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one?
2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one has a molecular weight of 236.65 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-4-(difluoromethyl)pyridazin-3-one is sourced from PubChem (CID 19081385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).