3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C7H6BrF3N2O — CID 171492673

IUPAC3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C7H6BrF3N2O/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5/h2-3H,1H3,(H,13,14)
InChIKeyTWDITBQTVWYBKN-UHFFFAOYSA-N
MW271.04 g/mol
LogP2.24
Rot. Bonds1

About 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one

3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171492673) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171492673
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C7H6BrF3N2O/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5/h2-3H,1H3,(H,13,14)
InChIKeyTWDITBQTVWYBKN-UHFFFAOYSA-N
XLogP2.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171492673) is 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(Br)c1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is TWDITBQTVWYBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c1-3(8)5-2-4(7(9,10)11)6(14)13-12-5/h2-3H,1H3,(H,13,14).
What are the key properties of 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 271.04 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171492673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).