1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione

C17H13BrClFN2O2 — CID 68759383

IUPAC1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2Br)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H13BrClFN2O2/c18-13-3-1-2-4-15(13)22-8-7-21(16(23)17(22)24)10-11-5-6-12(20)9-14(11)19/h1-6,9H,7-8,10H2
InChIKeyLTSLYNQEQJJQQA-UHFFFAOYSA-N
MW411.66 g/mol
LogP3.62
Rot. Bonds3

About 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione

1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione (PubChem CID 68759383) has the molecular formula C17H13BrClFN2O2 and a molecular weight of 411.66 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione
PubChem CID68759383
Molecular FormulaC17H13BrClFN2O2
Molecular Weight411.66 g/mol
Exact Mass409.98
IUPAC Name1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2Br)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H13BrClFN2O2/c18-13-3-1-2-4-15(13)22-8-7-21(16(23)17(22)24)10-11-5-6-12(20)9-14(11)19/h1-6,9H,7-8,10H2
InChIKeyLTSLYNQEQJJQQA-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione (CID 68759383) is 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione is O=C1C(=O)N(c2ccccc2Br)CCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione?
The InChIKey is LTSLYNQEQJJQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN2O2/c18-13-3-1-2-4-15(13)22-8-7-21(16(23)17(22)24)10-11-5-6-12(20)9-14(11)19/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione?
1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione has a molecular weight of 411.66 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 68759383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).