4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one

C7H5Br2F3N2O2 — CID 114386327

IUPAC4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCOC(F)(F)F
InChIInChI=1S/C7H5Br2F3N2O2/c8-4-3-13-14(6(15)5(4)9)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyWJVWQUHWSKYLEI-UHFFFAOYSA-N
MW365.93 g/mol
LogP2.30
Rot. Bonds3

About 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one

4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one (PubChem CID 114386327) has the molecular formula C7H5Br2F3N2O2 and a molecular weight of 365.93 g/mol. Its IUPAC name is 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
PubChem CID114386327
Molecular FormulaC7H5Br2F3N2O2
Molecular Weight365.93 g/mol
Exact Mass363.87
IUPAC Name4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCOC(F)(F)F
InChIInChI=1S/C7H5Br2F3N2O2/c8-4-3-13-14(6(15)5(4)9)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyWJVWQUHWSKYLEI-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one (CID 114386327) is 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one is O=c1c(Br)c(Br)cnn1CCOC(F)(F)F.
What is the InChIKey of 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one?
The InChIKey is WJVWQUHWSKYLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F3N2O2/c8-4-3-13-14(6(15)5(4)9)1-2-16-7(10,11)12/h3H,1-2H2.
What are the key properties of 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one?
4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one has a molecular weight of 365.93 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[2-(trifluoromethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 114386327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).