1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione

C14H16BrFN2O2 — CID 79711880

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H16BrFN2O2/c1-3-12-13(19)17-8(2)14(20)18(12)7-9-4-10(15)6-11(16)5-9/h4-6,8,12H,3,7H2,1-2H3,(H,17,19)
InChIKeyCOKAVNOBAVUOMI-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione

1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione (PubChem CID 79711880) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
PubChem CID79711880
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)C(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H16BrFN2O2/c1-3-12-13(19)17-8(2)14(20)18(12)7-9-4-10(15)6-11(16)5-9/h4-6,8,12H,3,7H2,1-2H3,(H,17,19)
InChIKeyCOKAVNOBAVUOMI-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 2450523
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CID 9887523
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CID 44403029
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CID 2503963
CID 2503963
CID 4883221
CID 4883221
CID 57394212
CID 57394212
CID 67458149
CID 67458149
CID 67458668
CID 67458668
CID 67460094
CID 67460094
CID 2541418
CID 2541418
CID 4876507
CID 4876507
CID 76332507
CID 76332507

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione (CID 79711880) is 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione is CCC1C(=O)NC(C)C(=O)N1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
The InChIKey is COKAVNOBAVUOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-3-12-13(19)17-8(2)14(20)18(12)7-9-4-10(15)6-11(16)5-9/h4-6,8,12H,3,7H2,1-2H3,(H,17,19).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione has a molecular weight of 343.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 79711880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).