1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione

C13H13BrF2N2O2 — CID 107608195

IUPAC1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NCC(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H13BrF2N2O2/c1-6(2)12-13(20)17-5-11(19)18(12)10-4-8(15)7(14)3-9(10)16/h3-4,6,12H,5H2,1-2H3,(H,17,20)
InChIKeyMWSBDUUZUKFJRP-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.21
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione

1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 107608195) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID107608195
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NCC(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H13BrF2N2O2/c1-6(2)12-13(20)17-5-11(19)18(12)10-4-8(15)7(14)3-9(10)16/h3-4,6,12H,5H2,1-2H3,(H,17,20)
InChIKeyMWSBDUUZUKFJRP-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64962250
1-(3-bromophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64961530
1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64879480
1-phenyl-6-propan-2-ylpiperazine-2,5-dione
CID 64958790
6-ethyl-1-(2,4,5-trifluorophenyl)piperazine-2,5-dione
CID 64969761
1-(2,4-difluorophenyl)-6-methylpiperazine-2,5-dione
CID 64957933
1-[(2-bromophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64880254
1-(2-bromo-4-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64962977
1-[2-(2-fluorophenyl)ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64957110
7-bromo-6-fluoro-1-methyl-3,4-dihydroquinoxalin-2-one
CID 162753594
1-[(5-fluoro-2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 105375794
1-[(4-fluoro-2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 114349663

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione (CID 107608195) is 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione is CC(C)C1C(=O)NCC(=O)N1c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is MWSBDUUZUKFJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-6(2)12-13(20)17-5-11(19)18(12)10-4-8(15)7(14)3-9(10)16/h3-4,6,12H,5H2,1-2H3,(H,17,20).
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione?
1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 347.16 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107608195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).