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

C13H13Cl2FN2O2 — CID 107580202

IUPAC1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C13H13Cl2FN2O2/c1-2-3-10-13(20)18(6-11(19)17-10)7-4-8(14)12(16)9(15)5-7/h4-5,10H,2-3,6H2,1H3,(H,17,19)
InChIKeyIVHVNBYOTCSMLB-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.76
Rot. Bonds3

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

1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione (PubChem CID 107580202) has the molecular formula C13H13Cl2FN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione
PubChem CID107580202
Molecular FormulaC13H13Cl2FN2O2
Molecular Weight319.16 g/mol
Exact Mass318.03
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C13H13Cl2FN2O2/c1-2-3-10-13(20)18(6-11(19)17-10)7-4-8(14)12(16)9(15)5-7/h4-5,10H,2-3,6H2,1H3,(H,17,19)
InChIKeyIVHVNBYOTCSMLB-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.76
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-propylpiperazine-2,5-dione?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione (CID 107580202) is 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione is CCCC1NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione?
The InChIKey is IVHVNBYOTCSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O2/c1-2-3-10-13(20)18(6-11(19)17-10)7-4-8(14)12(16)9(15)5-7/h4-5,10H,2-3,6H2,1H3,(H,17,19).
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione?
1-(3,5-dichloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione has a molecular weight of 319.16 g/mol, XLogP of 2.76, 3 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-propylpiperazine-2,5-dione is sourced from PubChem (CID 107580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).