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

C12H18F3N3O2 — CID 103219562

IUPAC5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCC(C)Nc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O2/c1-9(2)17-10-6-11(19)18(16-7-10)4-3-5-20-8-12(13,14)15/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyWBEMMTPSHHBOSE-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.03
Rot. Bonds7

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

5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 103219562) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID103219562
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESCC(C)Nc1cnn(CCCOCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H18F3N3O2/c1-9(2)17-10-6-11(19)18(16-7-10)4-3-5-20-8-12(13,14)15/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyWBEMMTPSHHBOSE-UHFFFAOYSA-N
XLogP2.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103218426
5-(Methylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103218742
5-(Ethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219178
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-(Cyclopropylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103219987
5-(Cyclopropylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220020
5-(Propylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103220334
5-(Propylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220359
5-(Cyclobutylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103220694
5-(Cyclobutylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103220720
5-(2-Aminoethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103221265

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 103219562) is 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is CC(C)Nc1cnn(CCCOCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is WBEMMTPSHHBOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-9(2)17-10-6-11(19)18(16-7-10)4-3-5-20-8-12(13,14)15/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 293.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 103219562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).