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

C9H9Br2F3N2O2 — CID 115643114

IUPAC4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9Br2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2
InChIKeyGEBJGXAPNVOMGW-UHFFFAOYSA-N
MW393.99 g/mol
LogP2.74
Rot. Bonds5

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

4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 115643114) has the molecular formula C9H9Br2F3N2O2 and a molecular weight of 393.99 g/mol. Its IUPAC name is 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID115643114
Molecular FormulaC9H9Br2F3N2O2
Molecular Weight393.99 g/mol
Exact Mass391.90
IUPAC Name4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9Br2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2
InChIKeyGEBJGXAPNVOMGW-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.99
LogP ≤ 52.74
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-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 115643114) is 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is O=c1c(Br)c(Br)cnn1CCCOCC(F)(F)F.
What is the InChIKey of 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is GEBJGXAPNVOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F3N2O2/c10-6-4-15-16(8(17)7(6)11)2-1-3-18-5-9(12,13)14/h4H,1-3,5H2.
What are the key properties of 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 393.99 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 115643114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).