4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione

C13H16FN3O2 — CID 66063651

IUPAC4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1cc(F)ccc1CN
InChIInChI=1S/C13H16FN3O2/c1-8-13(19)16-12(18)7-17(8)6-10-4-11(14)3-2-9(10)5-15/h2-4,8H,5-7,15H2,1H3,(H,16,18,19)
InChIKeyYVAPOELVDSUHJO-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.13
Rot. Bonds3

About 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione

4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063651) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione
PubChem CID66063651
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1cc(F)ccc1CN
InChIInChI=1S/C13H16FN3O2/c1-8-13(19)16-12(18)7-17(8)6-10-4-11(14)3-2-9(10)5-15/h2-4,8H,5-7,15H2,1H3,(H,16,18,19)
InChIKeyYVAPOELVDSUHJO-UHFFFAOYSA-N
XLogP0.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione (CID 66063651) is 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1Cc1cc(F)ccc1CN.
What is the InChIKey of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is YVAPOELVDSUHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-8-13(19)16-12(18)7-17(8)6-10-4-11(14)3-2-9(10)5-15/h2-4,8H,5-7,15H2,1H3,(H,16,18,19).
What are the key properties of 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione?
4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 265.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).