1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione

C13H16FN3O2 — CID 79936115

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(N)cc2F)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(15)5-11(9)14/h3-5H,2,6-8,15H2,1H3
InChIKeyDPMRARFZMQIJLL-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.60
Rot. Bonds3

About 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione

1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 79936115) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
PubChem CID79936115
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(N)cc2F)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(15)5-11(9)14/h3-5H,2,6-8,15H2,1H3
InChIKeyDPMRARFZMQIJLL-UHFFFAOYSA-N
XLogP0.60
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione (CID 79936115) is 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2ccc(N)cc2F)CC1=O.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is DPMRARFZMQIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(15)5-11(9)14/h3-5H,2,6-8,15H2,1H3.
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione?
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 265.29 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79936115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).