4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one

C14H12F4N2O4 — CID 13100898

IUPAC4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one
SMILESCOc1cnn(-c2cccc(OC(F)(F)C(F)F)c2)c(=O)c1OC
InChIInChI=1S/C14H12F4N2O4/c1-22-10-7-19-20(12(21)11(10)23-2)8-4-3-5-9(6-8)24-14(17,18)13(15)16/h3-7,13H,1-2H3
InChIKeyGQJPBMLZEMLMOK-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.49
Rot. Bonds6

About 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one

4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one (PubChem CID 13100898) has the molecular formula C14H12F4N2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one
PubChem CID13100898
Molecular FormulaC14H12F4N2O4
Molecular Weight348.25 g/mol
Exact Mass348.07
IUPAC Name4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one
SMILESCOc1cnn(-c2cccc(OC(F)(F)C(F)F)c2)c(=O)c1OC
InChIInChI=1S/C14H12F4N2O4/c1-22-10-7-19-20(12(21)11(10)23-2)8-4-3-5-9(6-8)24-14(17,18)13(15)16/h3-7,13H,1-2H3
InChIKeyGQJPBMLZEMLMOK-UHFFFAOYSA-N
XLogP2.49
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one (CID 13100898) is 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one is COc1cnn(-c2cccc(OC(F)(F)C(F)F)c2)c(=O)c1OC.
What is the InChIKey of 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one?
The InChIKey is GQJPBMLZEMLMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O4/c1-22-10-7-19-20(12(21)11(10)23-2)8-4-3-5-9(6-8)24-14(17,18)13(15)16/h3-7,13H,1-2H3.
What are the key properties of 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one?
4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one has a molecular weight of 348.25 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 13100898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).