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

C11H17F3N4O2 — CID 103223724

IUPAC5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCNCCNc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H17F3N4O2/c1-15-2-3-16-9-6-10(19)18(17-7-9)4-5-20-8-11(12,13)14/h6-7,15-16H,2-5,8H2,1H3
InChIKeyAILKGBCMTLJCAH-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.45
Rot. Bonds8

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

5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (PubChem CID 103223724) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
PubChem CID103223724
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
SMILESCNCCNc1cnn(CCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H17F3N4O2/c1-15-2-3-16-9-6-10(19)18(17-7-9)4-5-20-8-11(12,13)14/h6-7,15-16H,2-5,8H2,1H3
InChIKeyAILKGBCMTLJCAH-UHFFFAOYSA-N
XLogP0.45
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
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-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The IUPAC name of 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one (CID 103223724) is 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The canonical SMILES for 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is CNCCNc1cnn(CCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
The InChIKey is AILKGBCMTLJCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-15-2-3-16-9-6-10(19)18(17-7-9)4-5-20-8-11(12,13)14/h6-7,15-16H,2-5,8H2,1H3.
What are the key properties of 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one?
5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one has a molecular weight of 294.28 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one is sourced from PubChem (CID 103223724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).