5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

C11H16F3N3O3 — CID 103223090

IUPAC5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCC(N)COc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H16F3N3O3/c1-8(15)6-20-9-4-10(18)17(16-5-9)2-3-19-7-11(12,13)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyNXSPHDGVECMJSK-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.55
Rot. Bonds7

About 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one

5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 103223090) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID103223090
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCC(N)COc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H16F3N3O3/c1-8(15)6-20-9-4-10(18)17(16-5-9)2-3-19-7-11(12,13)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyNXSPHDGVECMJSK-UHFFFAOYSA-N
XLogP0.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(Ethylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219215
5-(Propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219592
5-(Propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220359
2-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103222825
5-(2-Aminoethoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103222856
5-(2-Aminoethoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103222873
2-[4-(2-aminopropoxy)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103223046
5-(2-Aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103223073
5-(3-Aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103223282
5-(3-Aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103223299
5-(Methylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 113789723
2-[6-Oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetamide
CID 162567664

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 103223090) is 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is CC(N)COc1cnn(CCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is NXSPHDGVECMJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-8(15)6-20-9-4-10(18)17(16-5-9)2-3-19-7-11(12,13)14/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 295.26 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropoxy)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 103223090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).