2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid

C12H13ClFNO2 — CID 123145959

IUPAC2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCNC(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C12H13ClFNO2/c13-8-1-2-9(10(14)6-8)11-5-7(12(16)17)3-4-15-11/h1-2,6-7,11,15H,3-5H2,(H,16,17)
InChIKeyPXLLXSNKEWAGHH-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.60
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid

2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid (PubChem CID 123145959) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
PubChem CID123145959
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCNC(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C12H13ClFNO2/c13-8-1-2-9(10(14)6-8)11-5-7(12(16)17)3-4-15-11/h1-2,6-7,11,15H,3-5H2,(H,16,17)
InChIKeyPXLLXSNKEWAGHH-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid (CID 123145959) is 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCNC(c2ccc(Cl)cc2F)C1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid?
The InChIKey is PXLLXSNKEWAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-8-1-2-9(10(14)6-8)11-5-7(12(16)17)3-4-15-11/h1-2,6-7,11,15H,3-5H2,(H,16,17).
What are the key properties of 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid?
2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 123145959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).