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

C8H7Br2F3N2O2 — CID 115591578

IUPAC4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCOCC(F)(F)F
InChIInChI=1S/C8H7Br2F3N2O2/c9-5-3-14-15(7(16)6(5)10)1-2-17-4-8(11,12)13/h3H,1-2,4H2
InChIKeyQVOJXYRQPNWICA-UHFFFAOYSA-N
MW379.96 g/mol
LogP2.35
Rot. Bonds4

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

4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 115591578) has the molecular formula C8H7Br2F3N2O2 and a molecular weight of 379.96 g/mol. Its IUPAC name is 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID115591578
Molecular FormulaC8H7Br2F3N2O2
Molecular Weight379.96 g/mol
Exact Mass377.88
IUPAC Name4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCOCC(F)(F)F
InChIInChI=1S/C8H7Br2F3N2O2/c9-5-3-14-15(7(16)6(5)10)1-2-17-4-8(11,12)13/h3H,1-2,4H2
InChIKeyQVOJXYRQPNWICA-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 115591578) is 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is O=c1c(Br)c(Br)cnn1CCOCC(F)(F)F.
What is the InChIKey of 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is QVOJXYRQPNWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2F3N2O2/c9-5-3-14-15(7(16)6(5)10)1-2-17-4-8(11,12)13/h3H,1-2,4H2.
What are the key properties of 4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
4,5-dibromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 379.96 g/mol, XLogP of 2.35, 4 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-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 115591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).