1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid

C12H12ClFN2O3 — CID 81461597

IUPAC1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFN2O3/c13-10-7(2-1-3-8(10)14)11(17)16-5-4-15-6-9(16)12(18)19/h1-3,9,15H,4-6H2,(H,18,19)
InChIKeyASBMTFNYLHVCQA-UHFFFAOYSA-N
MW286.69 g/mol
LogP0.98
Rot. Bonds2

About 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid

1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid (PubChem CID 81461597) has the molecular formula C12H12ClFN2O3 and a molecular weight of 286.69 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid
PubChem CID81461597
Molecular FormulaC12H12ClFN2O3
Molecular Weight286.69 g/mol
Exact Mass286.05
IUPAC Name1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFN2O3/c13-10-7(2-1-3-8(10)14)11(17)16-5-4-15-6-9(16)12(18)19/h1-3,9,15H,4-6H2,(H,18,19)
InChIKeyASBMTFNYLHVCQA-UHFFFAOYSA-N
XLogP0.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid (CID 81461597) is 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid?
The InChIKey is ASBMTFNYLHVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3/c13-10-7(2-1-3-8(10)14)11(17)16-5-4-15-6-9(16)12(18)19/h1-3,9,15H,4-6H2,(H,18,19).
What are the key properties of 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid?
1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid has a molecular weight of 286.69 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 81461597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).