4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione

C13H14FN3O3 — CID 66067509

IUPAC4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H14FN3O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)7-3-4-8(14)9(15)5-7/h3-5,10H,2,6,15H2,1H3,(H,16,18,19)
InChIKeyJBOIOHDZDOJBGQ-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.29
Rot. Bonds2

About 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione

4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66067509) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione
PubChem CID66067509
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H14FN3O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)7-3-4-8(14)9(15)5-7/h3-5,10H,2,6,15H2,1H3,(H,16,18,19)
InChIKeyJBOIOHDZDOJBGQ-UHFFFAOYSA-N
XLogP0.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1H-indole-5-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66069532
4-(4-amino-3,5-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 82813907
3-ethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione
CID 66069280
3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
CID 66067733
4-(2,6-dichloropyridine-4-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068737
3-ethyl-4-(5-fluoro-2-methylbenzoyl)piperazine-2,6-dione
CID 66068909
4-(2,4-dimethylbenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069864
3-ethyl-4-(1,2-oxazole-5-carbonyl)piperazine-2,6-dione
CID 66068922
4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 107988303
4-(4-aminopyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245317
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(4-amino-6-methylpyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245392

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione (CID 66067509) is 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is JBOIOHDZDOJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)7-3-4-8(14)9(15)5-7/h3-5,10H,2,6,15H2,1H3,(H,16,18,19).
What are the key properties of 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione?
4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 279.27 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).