2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid

C13H12ClF2NO4 — CID 66732318

IUPAC2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2cc(F)c(Cl)c(F)c2)C1
InChIInChI=1S/C13H12ClF2NO4/c14-11-8(15)3-7(4-9(11)16)10-5-6(12(18)19)1-2-17(10)13(20)21/h3-4,6,10H,1-2,5H2,(H,18,19)(H,20,21)
InChIKeyFWJRCCQXNCEDMU-UHFFFAOYSA-N
MW319.69 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid

2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid (PubChem CID 66732318) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid
PubChem CID66732318
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2cc(F)c(Cl)c(F)c2)C1
InChIInChI=1S/C13H12ClF2NO4/c14-11-8(15)3-7(4-9(11)16)10-5-6(12(18)19)1-2-17(10)13(20)21/h3-4,6,10H,1-2,5H2,(H,18,19)(H,20,21)
InChIKeyFWJRCCQXNCEDMU-UHFFFAOYSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid (CID 66732318) is 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C(c2cc(F)c(Cl)c(F)c2)C1.
What is the InChIKey of 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is FWJRCCQXNCEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c14-11-8(15)3-7(4-9(11)16)10-5-6(12(18)19)1-2-17(10)13(20)21/h3-4,6,10H,1-2,5H2,(H,18,19)(H,20,21).
What are the key properties of 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid?
2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 319.69 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 66732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).