5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C14H12F4N4O — CID 154826002

IUPAC5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H12F4N4O/c15-10-2-9-6-22(5-8(9)1-7(10)3-19)11-4-20-21-13(23)12(11)14(16,17)18/h1-2,4,12H,3,5-6,19H2
InChIKeyYFHFEJXQYBXACV-UHFFFAOYSA-N
MW328.27 g/mol
LogP2.61
Rot. Bonds2

About 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826002) has the molecular formula C14H12F4N4O and a molecular weight of 328.27 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826002
Molecular FormulaC14H12F4N4O
Molecular Weight328.27 g/mol
Exact Mass328.09
IUPAC Name5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H12F4N4O/c15-10-2-9-6-22(5-8(9)1-7(10)3-19)11-4-20-21-13(23)12(11)14(16,17)18/h1-2,4,12H,3,5-6,19H2
InChIKeyYFHFEJXQYBXACV-UHFFFAOYSA-N
XLogP2.61
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

US10550105, Example 23
CID 154825691
US10550105, Example 24
CID 154825692
US10550105, Example 25
CID 154825693
US10550105, Example 160
CID 154825838
US10550105, Example 169
CID 154825847
US10550105, Example 180
CID 154825858
US10550105, Example 269
CID 154825946
US10550105, Example 322
CID 154825997
US10550105, Example 221
CID 154825898
US10550105, Example 262
CID 154825939
US10550105, Example 264
CID 154825941
US10550105, Example 275
CID 154825952

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826002) is 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is NCc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is YFHFEJXQYBXACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O/c15-10-2-9-6-22(5-8(9)1-7(10)3-19)11-4-20-21-13(23)12(11)14(16,17)18/h1-2,4,12H,3,5-6,19H2.
What are the key properties of 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 328.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).