4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one

C8H9F3N2O2 — CID 103241920

IUPAC4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one
SMILESO=c1cc(OCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-6-4-7(14)13-12-5-6/h4-5H,1-3H2,(H,13,14)
InChIKeyKXTYFWONPYLORT-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.49
Rot. Bonds4

About 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one

4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one (PubChem CID 103241920) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one
PubChem CID103241920
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one
SMILESO=c1cc(OCCCC(F)(F)F)cn[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-6-4-7(14)13-12-5-6/h4-5H,1-3H2,(H,13,14)
InChIKeyKXTYFWONPYLORT-UHFFFAOYSA-N
XLogP1.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4,4,4-trifluorobutoxy)-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

Related Compounds

5-ethoxypyridazin-3(2H)-one
CID 13103638
5-(2,2,2-trifluoroethoxy)pyridazin-3(2H)-one
CID 71607370
5-(2-fluoroethoxy)pyridazin-3(2H)-one
CID 71607373
5-(3,3,3-trifluoropropoxy)pyridazin-3(2H)-one
CID 71607378
4-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-6-one
CID 103240408
4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-6-one
CID 103241793
5-(2,2-Difluoroethoxy)pyridazin-3(2H)-one
CID 103241908
5-cyclobutoxypyridazin-3(2H)-one
CID 71607390
5-isopropoxypyridazin-3(2H)-one
CID 71607394
5-(cyclopentyloxy)pyridazin-3(2H)-one
CID 71607455
ethane;4-methoxy-1H-pyridazin-6-one
CID 143928261
4-[(3R)-oxolan-3-yl]oxy-1H-pyridazin-6-one
CID 178673082

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one (CID 103241920) is 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one is O=c1cc(OCCCC(F)(F)F)cn[nH]1.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one?
The InChIKey is KXTYFWONPYLORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-6-4-7(14)13-12-5-6/h4-5H,1-3H2,(H,13,14).
What are the key properties of 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one?
4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one has a molecular weight of 222.17 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one is sourced from PubChem (CID 103241920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).