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

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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).