1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione

C12H11Cl2FN2O2 — CID 107580201

IUPAC1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C12H11Cl2FN2O2/c1-12(2)11(19)17(5-9(18)16-12)6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,18)
InChIKeyXSFUNFCLKOWQTJ-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.37
Rot. Bonds1

About 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione

1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione (PubChem CID 107580201) has the molecular formula C12H11Cl2FN2O2 and a molecular weight of 305.14 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione
PubChem CID107580201
Molecular FormulaC12H11Cl2FN2O2
Molecular Weight305.14 g/mol
Exact Mass304.02
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C12H11Cl2FN2O2/c1-12(2)11(19)17(5-9(18)16-12)6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,18)
InChIKeyXSFUNFCLKOWQTJ-UHFFFAOYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione (CID 107580201) is 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione is CC1(C)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is XSFUNFCLKOWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O2/c1-12(2)11(19)17(5-9(18)16-12)6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,16,18).
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione?
1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 305.14 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 107580201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).