4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one

C11H15BrF4N4O — CID 106293708

IUPAC4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC(F)(F)C(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF4N4O/c1-19(2)3-4-20-9(21)8(12)7(5-18-20)17-6-11(15,16)10(13)14/h5,10,17H,3-4,6H2,1-2H3
InChIKeyORHJBMIOAMWRRD-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.88
Rot. Bonds7

About 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one

4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one (PubChem CID 106293708) has the molecular formula C11H15BrF4N4O and a molecular weight of 375.16 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one
PubChem CID106293708
Molecular FormulaC11H15BrF4N4O
Molecular Weight375.16 g/mol
Exact Mass374.04
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC(F)(F)C(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF4N4O/c1-19(2)3-4-20-9(21)8(12)7(5-18-20)17-6-11(15,16)10(13)14/h5,10,17H,3-4,6H2,1-2H3
InChIKeyORHJBMIOAMWRRD-UHFFFAOYSA-N
XLogP1.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one (CID 106293708) is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one is CN(C)CCn1ncc(NCC(F)(F)C(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one?
The InChIKey is ORHJBMIOAMWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF4N4O/c1-19(2)3-4-20-9(21)8(12)7(5-18-20)17-6-11(15,16)10(13)14/h5,10,17H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one?
4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one has a molecular weight of 375.16 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one is sourced from PubChem (CID 106293708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).