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

C14H12F4N4O — CID 146219028

IUPAC4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNCc1cc2c(cc1F)CN(c1cn[nH]c(=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/h1-2,4H,3,5-6,19H2,(H,21,23)
InChIKeyWTAYOMMGYAGIIE-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.91
Rot. Bonds2

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

4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219028) has the molecular formula C14H12F4N4O and a molecular weight of 328.27 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219028
Molecular FormulaC14H12F4N4O
Molecular Weight328.27 g/mol
Exact Mass328.09
IUPAC Name4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNCc1cc2c(cc1F)CN(c1cn[nH]c(=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/h1-2,4H,3,5-6,19H2,(H,21,23)
InChIKeyWTAYOMMGYAGIIE-UHFFFAOYSA-N
XLogP1.91
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219028) is 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is NCc1cc2c(cc1F)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WTAYOMMGYAGIIE-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/h1-2,4H,3,5-6,19H2,(H,21,23).
What are the key properties of 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 328.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).