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

C12H19F3N4O2 — CID 103223708

IUPAC5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCNCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H19F3N4O2/c1-16-3-4-17-10-7-11(20)19(18-8-10)5-2-6-21-9-12(13,14)15/h7-8,16-17H,2-6,9H2,1H3
InChIKeyMEGAYAZXHWQELT-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.84
Rot. Bonds9

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

5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 103223708) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID103223708
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCNCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H19F3N4O2/c1-16-3-4-17-10-7-11(20)19(18-8-10)5-2-6-21-9-12(13,14)15/h7-8,16-17H,2-6,9H2,1H3
InChIKeyMEGAYAZXHWQELT-UHFFFAOYSA-N
XLogP0.84
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.84
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-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 103223708) is 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is CNCCNc1cnn(CCCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is MEGAYAZXHWQELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-16-3-4-17-10-7-11(20)19(18-8-10)5-2-6-21-9-12(13,14)15/h7-8,16-17H,2-6,9H2,1H3.
What are the key properties of 5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-[2-(methylamino)ethylamino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 308.30 g/mol, XLogP of 0.84, 9 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-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 103223708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).