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

C14H16BrFN2O2 — CID 107640312

IUPAC1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(F)ccc2Br)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-7-9(16)5-6-10(11)15/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyFJMOWXVVZFFCJI-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.61
Rot. Bonds2

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

1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (PubChem CID 107640312) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
PubChem CID107640312
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(F)ccc2Br)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-7-9(16)5-6-10(11)15/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyFJMOWXVVZFFCJI-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (CID 107640312) is 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(c2cc(F)ccc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is FJMOWXVVZFFCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-7-9(16)5-6-10(11)15/h5-8H,4H2,1-3H3,(H,17,19).
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 343.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 107640312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).