2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid

C13H13ClFNO4 — CID 66731696

IUPAC2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO4/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20)
InChIKeyPSNXGMSEBJQIRF-UHFFFAOYSA-N
MW301.70 g/mol
LogP2.99
Rot. Bonds2

About 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid

2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid (PubChem CID 66731696) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid
PubChem CID66731696
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO4/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20)
InChIKeyPSNXGMSEBJQIRF-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid (CID 66731696) is 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C(c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is PSNXGMSEBJQIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-10-6-8(15)1-2-9(10)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid?
2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 66731696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).