4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one

C13H17BrFN3O — CID 116736119

IUPAC4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2cc(Br)c(F)cc2N)C(C)(C)C1=O
InChIInChI=1S/C13H17BrFN3O/c1-13(2)12(19)17(3)4-5-18(13)11-6-8(14)9(15)7-10(11)16/h6-7H,4-5,16H2,1-3H3
InChIKeyMEEXHQXJDZQRTB-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.23
Rot. Bonds1

About 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one

4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 116736119) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID116736119
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2cc(Br)c(F)cc2N)C(C)(C)C1=O
InChIInChI=1S/C13H17BrFN3O/c1-13(2)12(19)17(3)4-5-18(13)11-6-8(14)9(15)7-10(11)16/h6-7H,4-5,16H2,1-3H3
InChIKeyMEEXHQXJDZQRTB-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one
CID 115507159
2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 107535265
3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 81283478
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one
CID 114870491
4-(4-acetyl-3-aminophenyl)-1,3,3-trimethylpiperazin-2-one
CID 104529030
5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
CID 107196321
1-(2-amino-5-bromo-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667362
1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-(2-amino-4,5-difluorophenyl)-1-methylpiperazin-2-one
CID 112751827
4-(2-aminopyrimidin-4-yl)-1,3,3-trimethylpiperazin-2-one
CID 80854480
6-bromo-7-fluoro-4-methyl-1,3-dihydroquinoxalin-2-one
CID 82380299

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one (CID 116736119) is 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(c2cc(Br)c(F)cc2N)C(C)(C)C1=O.
What is the InChIKey of 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is MEEXHQXJDZQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-13(2)12(19)17(3)4-5-18(13)11-6-8(14)9(15)7-10(11)16/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one?
4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 330.20 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 116736119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).