4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one

C7H6BrF3N2O — CID 68985615

IUPAC4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCn1ncc(C(F)(F)F)c(CBr)c1=O
InChIInChI=1S/C7H6BrF3N2O/c1-13-6(14)4(2-8)5(3-12-13)7(9,10)11/h3H,2H2,1H3
InChIKeyBXYLRBMDRSWMCA-UHFFFAOYSA-N
MW271.04 g/mol
LogP1.69
Rot. Bonds1

About 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one

4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 68985615) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID68985615
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCn1ncc(C(F)(F)F)c(CBr)c1=O
InChIInChI=1S/C7H6BrF3N2O/c1-13-6(14)4(2-8)5(3-12-13)7(9,10)11/h3H,2H2,1H3
InChIKeyBXYLRBMDRSWMCA-UHFFFAOYSA-N
XLogP1.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 68985615) is 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one is Cn1ncc(C(F)(F)F)c(CBr)c1=O.
What is the InChIKey of 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is BXYLRBMDRSWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c1-13-6(14)4(2-8)5(3-12-13)7(9,10)11/h3H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one?
4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 271.04 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 68985615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).