5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one

C8H9ClF3N3O — CID 104854541

IUPAC5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one
SMILESCC(CC(F)(F)F)Nc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)14-5-3-13-15-7(16)6(5)9/h3-4H,2H2,1H3,(H2,14,15,16)
InChIKeyFJSMAFLVVDXARS-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.18
Rot. Bonds3

About 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one

5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one (PubChem CID 104854541) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one
PubChem CID104854541
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one
SMILESCC(CC(F)(F)F)Nc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)14-5-3-13-15-7(16)6(5)9/h3-4H,2H2,1H3,(H2,14,15,16)
InChIKeyFJSMAFLVVDXARS-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one (CID 104854541) is 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one is CC(CC(F)(F)F)Nc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one?
The InChIKey is FJSMAFLVVDXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)14-5-3-13-15-7(16)6(5)9/h3-4H,2H2,1H3,(H2,14,15,16).
What are the key properties of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one?
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one has a molecular weight of 255.63 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 104854541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).