4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

C12H7Cl2F3N2O2 — CID 129241407

IUPAC4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c13-8-5-18-19(11(20)10(8)14)6-7-3-1-2-4-9(7)21-12(15,16)17/h1-5H,6H2
InChIKeyQYYLAXJVQLLNCZ-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.50
Rot. Bonds3

About 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (PubChem CID 129241407) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
PubChem CID129241407
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c13-8-5-18-19(11(20)10(8)14)6-7-3-1-2-4-9(7)21-12(15,16)17/h1-5H,6H2
InChIKeyQYYLAXJVQLLNCZ-UHFFFAOYSA-N
XLogP3.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (CID 129241407) is 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The InChIKey is QYYLAXJVQLLNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c13-8-5-18-19(11(20)10(8)14)6-7-3-1-2-4-9(7)21-12(15,16)17/h1-5H,6H2.
What are the key properties of 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one has a molecular weight of 339.10 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 129241407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).