4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H17BrF3N3O2 — CID 106148940

IUPAC4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-11(2,3-4-20)6-17-8-5-18-19(7-12(14,15)16)10(21)9(8)13/h5,17,20H,3-4,6-7H2,1-2H3
InChIKeyNVBYVOJIDYFOEG-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.39
Rot. Bonds6

About 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106148940) has the molecular formula C12H17BrF3N3O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106148940
Molecular FormulaC12H17BrF3N3O2
Molecular Weight372.19 g/mol
Exact Mass371.05
IUPAC Name4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-11(2,3-4-20)6-17-8-5-18-19(7-12(14,15)16)10(21)9(8)13/h5,17,20H,3-4,6-7H2,1-2H3
InChIKeyNVBYVOJIDYFOEG-UHFFFAOYSA-N
XLogP2.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106148940) is 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)(CCO)CNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NVBYVOJIDYFOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O2/c1-11(2,3-4-20)6-17-8-5-18-19(7-12(14,15)16)10(21)9(8)13/h5,17,20H,3-4,6-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 372.19 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106148940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).