2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid

C13H15BrClNO2 — CID 66157085

IUPAC2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
SMILESO=C(O)C(c1cc(Cl)ccc1Br)N1CCCCC1
InChIInChI=1S/C13H15BrClNO2/c14-11-5-4-9(15)8-10(11)12(13(17)18)16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7H2,(H,17,18)
InChIKeyHACSWEUWKXDLSU-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.71
Rot. Bonds3

About 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid

2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid (PubChem CID 66157085) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
PubChem CID66157085
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
SMILESO=C(O)C(c1cc(Cl)ccc1Br)N1CCCCC1
InChIInChI=1S/C13H15BrClNO2/c14-11-5-4-9(15)8-10(11)12(13(17)18)16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7H2,(H,17,18)
InChIKeyHACSWEUWKXDLSU-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid (CID 66157085) is 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid is O=C(O)C(c1cc(Cl)ccc1Br)N1CCCCC1.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid?
The InChIKey is HACSWEUWKXDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-11-5-4-9(15)8-10(11)12(13(17)18)16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7H2,(H,17,18).
What are the key properties of 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid?
2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid has a molecular weight of 332.63 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid is sourced from PubChem (CID 66157085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).