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

C12H18F3N3O3 — CID 103223282

IUPAC5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESNCCCOc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-20-5-2-4-18-11(19)7-10(8-17-18)21-6-1-3-16/h7-8H,1-6,9,16H2
InChIKeyYLRHPHWAFJQIOL-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.94
Rot. Bonds9

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

5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 103223282) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID103223282
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESNCCCOc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-20-5-2-4-18-11(19)7-10(8-17-18)21-6-1-3-16/h7-8H,1-6,9,16H2
InChIKeyYLRHPHWAFJQIOL-UHFFFAOYSA-N
XLogP0.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 103223282) is 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is NCCCOc1cnn(CCCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is YLRHPHWAFJQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)9-20-5-2-4-18-11(19)7-10(8-17-18)21-6-1-3-16/h7-8H,1-6,9,16H2.
What are the key properties of 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 309.29 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropoxy)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 103223282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).