1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione

C11H10ClFN2O2 — CID 103040926

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFN2O2/c12-8-3-7(1-2-9(8)13)6-15-10(16)4-14-5-11(15)17/h1-3,14H,4-6H2
InChIKeyWSIGMJYCABKUJB-UHFFFAOYSA-N
MW256.66 g/mol
LogP0.94
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione

1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione (PubChem CID 103040926) has the molecular formula C11H10ClFN2O2 and a molecular weight of 256.66 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
PubChem CID103040926
Molecular FormulaC11H10ClFN2O2
Molecular Weight256.66 g/mol
Exact Mass256.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFN2O2/c12-8-3-7(1-2-9(8)13)6-15-10(16)4-14-5-11(15)17/h1-3,14H,4-6H2
InChIKeyWSIGMJYCABKUJB-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione (CID 103040926) is 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione is O=C1CNCC(=O)N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione?
The InChIKey is WSIGMJYCABKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O2/c12-8-3-7(1-2-9(8)13)6-15-10(16)4-14-5-11(15)17/h1-3,14H,4-6H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione?
1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione has a molecular weight of 256.66 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 103040926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).