3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

C12H9BrF6N4O2 — CID 160729688

IUPAC3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1cc(C(F)(F)F)c(=O)[nH]n1.O=c1[nH]nc(CBr)cc1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O.C6H5F3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3;1-3-2-4(6(7,8)9)5(12)11-10-3/h1H,2H2,(H,12,13);2H,1H3,(H,11,12)
InChIKeyRUEBQVKUXQUOOS-UHFFFAOYSA-N
MW435.12 g/mol
LogP2.78
Rot. Bonds1

About 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 160729688) has the molecular formula C12H9BrF6N4O2 and a molecular weight of 435.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID160729688
Molecular FormulaC12H9BrF6N4O2
Molecular Weight435.12 g/mol
Exact Mass433.98
IUPAC Name3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1cc(C(F)(F)F)c(=O)[nH]n1.O=c1[nH]nc(CBr)cc1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O.C6H5F3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3;1-3-2-4(6(7,8)9)5(12)11-10-3/h1H,2H2,(H,12,13);2H,1H3,(H,11,12)
InChIKeyRUEBQVKUXQUOOS-UHFFFAOYSA-N
XLogP2.78
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.12
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-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

Related Compounds

6-(bromomethyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 86715191
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171492672
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492673
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492936
3-(bromomethyl)-5-(1,1-difluoroethyl)-4-methyl-1H-pyridazin-6-one
CID 171493105
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171493146
3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493237
3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one
CID 171493304
3-(1-bromopropyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493315
3-(2-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175290441
3-(2-bromopropan-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176212510
3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one
CID 158081158

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 160729688) is 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1cc(C(F)(F)F)c(=O)[nH]n1.O=c1[nH]nc(CBr)cc1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is RUEBQVKUXQUOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O.C6H5F3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3;1-3-2-4(6(7,8)9)5(12)11-10-3/h1H,2H2,(H,12,13);2H,1H3,(H,11,12).
What are the key properties of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 435.12 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 160729688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).