3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

C9H12BrF3N2O — CID 171493146

IUPAC3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.Cc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O.C2H6/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11;1-2/h2H2,1H3,(H,13,14);1-2H3
InChIKeyCSBAADSGUZVLBJ-UHFFFAOYSA-N
MW301.11 g/mol
LogP3.02
Rot. Bonds1

About 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane

3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (PubChem CID 171493146) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
PubChem CID171493146
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
SMILESCC.Cc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O.C2H6/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11;1-2/h2H2,1H3,(H,13,14);1-2H3
InChIKeyCSBAADSGUZVLBJ-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-methyl-4-(trifluoromethyl)-1H-pyridazin-6-one
CID 54400656
6-(bromomethyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 86715191
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 160729688
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171492672
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492673
ethane;3-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492708
7-Bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492747
3-ethyl-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492774
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492806
3,4-dimethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492858
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492936
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
CID 171492989

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The IUPAC name of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane (CID 171493146) is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The canonical SMILES for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is CC.Cc1c(CBr)n[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
The InChIKey is CSBAADSGUZVLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O.C2H6/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11;1-2/h2H2,1H3,(H,13,14);1-2H3.
What are the key properties of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane?
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane has a molecular weight of 301.11 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane is sourced from PubChem (CID 171493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).