4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one

C7H5Br2F3N2O — CID 115644247

IUPAC4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCC(F)(F)F
InChIInChI=1S/C7H5Br2F3N2O/c8-4-3-13-14(6(15)5(4)9)2-1-7(10,11)12/h3H,1-2H2
InChIKeyFGBNADWPYQWFKV-UHFFFAOYSA-N
MW349.93 g/mol
LogP2.72
Rot. Bonds2

About 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one

4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one (PubChem CID 115644247) has the molecular formula C7H5Br2F3N2O and a molecular weight of 349.93 g/mol. Its IUPAC name is 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
PubChem CID115644247
Molecular FormulaC7H5Br2F3N2O
Molecular Weight349.93 g/mol
Exact Mass347.87
IUPAC Name4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCC(F)(F)F
InChIInChI=1S/C7H5Br2F3N2O/c8-4-3-13-14(6(15)5(4)9)2-1-7(10,11)12/h3H,1-2H2
InChIKeyFGBNADWPYQWFKV-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one (CID 115644247) is 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one is O=c1c(Br)c(Br)cnn1CCC(F)(F)F.
What is the InChIKey of 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
The InChIKey is FGBNADWPYQWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F3N2O/c8-4-3-13-14(6(15)5(4)9)2-1-7(10,11)12/h3H,1-2H2.
What are the key properties of 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one?
4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one has a molecular weight of 349.93 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(3,3,3-trifluoropropyl)pyridazin-3-one is sourced from PubChem (CID 115644247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).