5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14BrF3N4O — CID 103354074

IUPAC5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC1(CNc2cnn(CC(F)(F)F)c(=O)c2Br)CCC1
InChIInChI=1S/C11H14BrF3N4O/c12-8-7(17-5-10(16)2-1-3-10)4-18-19(9(8)20)6-11(13,14)15/h4,17H,1-3,5-6,16H2
InChIKeyUBBSHZWXBISEBK-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.86
Rot. Bonds4

About 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 103354074) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID103354074
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC1(CNc2cnn(CC(F)(F)F)c(=O)c2Br)CCC1
InChIInChI=1S/C11H14BrF3N4O/c12-8-7(17-5-10(16)2-1-3-10)4-18-19(9(8)20)6-11(13,14)15/h4,17H,1-3,5-6,16H2
InChIKeyUBBSHZWXBISEBK-UHFFFAOYSA-N
XLogP1.86
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 103354074) is 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is NC1(CNc2cnn(CC(F)(F)F)c(=O)c2Br)CCC1.
What is the InChIKey of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UBBSHZWXBISEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c12-8-7(17-5-10(16)2-1-3-10)4-18-19(9(8)20)6-11(13,14)15/h4,17H,1-3,5-6,16H2.
What are the key properties of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 103354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).