3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one

C8H8BrF3N2O — CID 171493237

IUPAC3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-2-4-5(3-9)13-14-7(15)6(4)8(10,11)12/h2-3H2,1H3,(H,14,15)
InChIKeyAXBBVDSMQMHHJK-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.25
Rot. Bonds2

About 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one

3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493237) has the molecular formula C8H8BrF3N2O and a molecular weight of 285.06 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493237
Molecular FormulaC8H8BrF3N2O
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-2-4-5(3-9)13-14-7(15)6(4)8(10,11)12/h2-3H2,1H3,(H,14,15)
InChIKeyAXBBVDSMQMHHJK-UHFFFAOYSA-N
XLogP2.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.25
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

CID 86715191
CID 86715191
CID 123343066
CID 123343066
CID 160729688
CID 160729688
CID 171492672
CID 171492672
CID 171492673
CID 171492673
CID 171492747
CID 171492747
CID 171492774
CID 171492774
CID 171492806
CID 171492806
CID 171492858
CID 171492858
CID 171492936
CID 171492936
CID 171492989
CID 171492989
CID 171493010
CID 171493010

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493237) is 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one is CCc1c(CBr)n[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is AXBBVDSMQMHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O/c1-2-4-5(3-9)13-14-7(15)6(4)8(10,11)12/h2-3H2,1H3,(H,14,15).
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 285.06 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).