5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one

C8H9BrF3N3O — CID 114386211

IUPAC5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCCCC(F)(F)F)c1Br
InChIInChI=1S/C8H9BrF3N3O/c9-6-5(4-14-15-7(6)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,15,16)
InChIKeyPELNGJYGDQOXNV-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.29
Rot. Bonds4

About 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one

5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one (PubChem CID 114386211) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
PubChem CID114386211
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCCCC(F)(F)F)c1Br
InChIInChI=1S/C8H9BrF3N3O/c9-6-5(4-14-15-7(6)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,15,16)
InChIKeyPELNGJYGDQOXNV-UHFFFAOYSA-N
XLogP2.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one (CID 114386211) is 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one is O=c1[nH]ncc(NCCCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
The InChIKey is PELNGJYGDQOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c9-6-5(4-14-15-7(6)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,15,16).
What are the key properties of 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one?
5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one has a molecular weight of 300.08 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 114386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).