2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid

C13H15Cl2FN2O2 — CID 61002485

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2FN2O2/c1-13(12(19)20,18-4-2-17-3-5-18)8-6-11(16)10(15)7-9(8)14/h6-7,17H,2-5H2,1H3,(H,19,20)
InChIKeyOBYXTMAQMTXXRS-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.34
Rot. Bonds3

About 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid

2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid (PubChem CID 61002485) has the molecular formula C13H15Cl2FN2O2 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
PubChem CID61002485
Molecular FormulaC13H15Cl2FN2O2
Molecular Weight321.18 g/mol
Exact Mass320.05
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2FN2O2/c1-13(12(19)20,18-4-2-17-3-5-18)8-6-11(16)10(15)7-9(8)14/h6-7,17H,2-5H2,1H3,(H,19,20)
InChIKeyOBYXTMAQMTXXRS-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid (CID 61002485) is 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid is CC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCNCC1.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid?
The InChIKey is OBYXTMAQMTXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O2/c1-13(12(19)20,18-4-2-17-3-5-18)8-6-11(16)10(15)7-9(8)14/h6-7,17H,2-5H2,1H3,(H,19,20).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid has a molecular weight of 321.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid is sourced from PubChem (CID 61002485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).