3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one

C13H12F3N3O — CID 82420897

IUPAC3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one
SMILESCc1cc(=O)c(C(C)N)nn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3N3O/c1-6-5-10(20)13(7(2)17)18-19(6)9-4-3-8(14)11(15)12(9)16/h3-5,7H,17H2,1-2H3
InChIKeyLNMNALFWNLDZJN-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.98
Rot. Bonds2

About 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one

3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one (PubChem CID 82420897) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one
PubChem CID82420897
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one
SMILESCc1cc(=O)c(C(C)N)nn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3N3O/c1-6-5-10(20)13(7(2)17)18-19(6)9-4-3-8(14)11(15)12(9)16/h3-5,7H,17H2,1-2H3
InChIKeyLNMNALFWNLDZJN-UHFFFAOYSA-N
XLogP1.98
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-aminoethyl)-1-(3,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82420972
6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile
CID 82420881
3-(aminomethyl)-1-(2,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82421541
5-acetyl-2-methyl-1-(2,3,4-trifluorophenyl)pyridin-4-one
CID 82420875
3-(aminomethyl)-1-(2,4-dichlorophenyl)-6-methylpyridazin-4-one
CID 82419280
6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile
CID 82420859
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
CID 119519008
3-(aminomethyl)-1-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 82421897
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82421548
2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile
CID 82420869
1-(4-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363464
1-(5-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43556030

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one?
The IUPAC name of 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one (CID 82420897) is 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one.
What is the SMILES notation for 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one?
The canonical SMILES for 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one is Cc1cc(=O)c(C(C)N)nn1-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one?
The InChIKey is LNMNALFWNLDZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-6-5-10(20)13(7(2)17)18-19(6)9-4-3-8(14)11(15)12(9)16/h3-5,7H,17H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one?
3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one has a molecular weight of 283.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one is sourced from PubChem (CID 82420897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).