4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H13BrF3N3O — CID 106231471

IUPAC4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H13BrF3N3O/c1-3-5-8(4-2)18-9-6-17-19(7-12(14,15)16)11(20)10(9)13/h2,6,8,18H,3,5,7H2,1H3
InChIKeyUBRYARLUMRNDMA-UHFFFAOYSA-N
MW352.15 g/mol
LogP2.78
Rot. Bonds5

About 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106231471) has the molecular formula C12H13BrF3N3O and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106231471
Molecular FormulaC12H13BrF3N3O
Molecular Weight352.15 g/mol
Exact Mass351.02
IUPAC Name4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H13BrF3N3O/c1-3-5-8(4-2)18-9-6-17-19(7-12(14,15)16)11(20)10(9)13/h2,6,8,18H,3,5,7H2,1H3
InChIKeyUBRYARLUMRNDMA-UHFFFAOYSA-N
XLogP2.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106231471) is 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C#CC(CCC)Nc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UBRYARLUMRNDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3O/c1-3-5-8(4-2)18-9-6-17-19(7-12(14,15)16)11(20)10(9)13/h2,6,8,18H,3,5,7H2,1H3.
What are the key properties of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 352.15 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).