3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

C8H8BrF3N2O — CID 171493015

IUPAC3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9/h4H,1-2H3,(H,14,15)
InChIKeyOASJUNAXLCWXHE-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.55
Rot. Bonds1

About 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493015) has the molecular formula C8H8BrF3N2O and a molecular weight of 285.06 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493015
Molecular FormulaC8H8BrF3N2O
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9/h4H,1-2H3,(H,14,15)
InChIKeyOASJUNAXLCWXHE-UHFFFAOYSA-N
XLogP2.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493015) is 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1c(C(C)Br)n[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is OASJUNAXLCWXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O/c1-3-5(8(10,11)12)7(15)14-13-6(3)4(2)9/h4H,1-2H3,(H,14,15).
What are the key properties of 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 285.06 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).