1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione

C14H15BrF2N2O2 — CID 107608176

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C14H15BrF2N2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)11-6-9(16)8(15)5-10(11)17/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyWNJKDBUKRLAFAA-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.75
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione

1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (PubChem CID 107608176) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
PubChem CID107608176
Molecular FormulaC14H15BrF2N2O2
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C14H15BrF2N2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)11-6-9(16)8(15)5-10(11)17/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyWNJKDBUKRLAFAA-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (CID 107608176) is 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(c2cc(F)c(Br)cc2F)C1=O.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is WNJKDBUKRLAFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)11-6-9(16)8(15)5-10(11)17/h5-7H,4H2,1-3H3,(H,18,20).
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 361.19 g/mol, XLogP of 2.75, 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)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 107608176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).