3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one

C7H7BrF2N2O — CID 171493304

IUPAC3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one
SMILESCC(F)(F)c1cc(CBr)n[nH]c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-7(9,10)5-2-4(3-8)11-12-6(5)13/h2H,3H2,1H3,(H,12,13)
InChIKeyRLFJYCIGACCPOV-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.78
Rot. Bonds2

About 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one

3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one (PubChem CID 171493304) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one
PubChem CID171493304
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one
SMILESCC(F)(F)c1cc(CBr)n[nH]c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-7(9,10)5-2-4(3-8)11-12-6(5)13/h2H,3H2,1H3,(H,12,13)
InChIKeyRLFJYCIGACCPOV-UHFFFAOYSA-N
XLogP1.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.78
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

6-Methyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 11435269
4-Methyl-6-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 123133679
6-(bromomethyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 86715191
5-ethyl-3-(trifluoromethyl)-1H-pyridazin-6-one
CID 135195979
3-(difluoromethyl)-5-ethyl-1H-pyridazin-6-one
CID 135195986
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 160729688
5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one
CID 168936261
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171492672
3-(1-bromoethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492673
3-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492709
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one (CID 171493304) is 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one is CC(F)(F)c1cc(CBr)n[nH]c1=O.
What is the InChIKey of 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one?
The InChIKey is RLFJYCIGACCPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c1-7(9,10)5-2-4(3-8)11-12-6(5)13/h2H,3H2,1H3,(H,12,13).
What are the key properties of 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one?
3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one has a molecular weight of 253.05 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1,1-difluoroethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).