(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine

C13H17BrClNO — CID 86320949

IUPAC(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine
SMILESClc1cc(Br)ccc1OCC[C@@H]1CCCCN1
InChIInChI=1S/C13H17BrClNO/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11/h4-5,9,11,16H,1-3,6-8H2/t11-/m0/s1
InChIKeyCBFQHMHLCRGZOA-NSHDSACASA-N
MW318.64 g/mol
LogP4.01
Rot. Bonds4

About (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine

(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine (PubChem CID 86320949) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine
PubChem CID86320949
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine
SMILESClc1cc(Br)ccc1OCC[C@@H]1CCCCN1
InChIInChI=1S/C13H17BrClNO/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11/h4-5,9,11,16H,1-3,6-8H2/t11-/m0/s1
InChIKeyCBFQHMHLCRGZOA-NSHDSACASA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-(2,4-dibromophenoxy)ethyl]piperidine
CID 86320905
2-[2-(4-bromo-2-phenylphenoxy)ethyl]piperidine;hydrochloride
CID 56829706
(2R)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321567
(2S)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321565
(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
CID 86320918
(2S)-2-[2-(2,5-dichlorophenoxy)ethyl]piperidine
CID 28749903
2-[2-(4-bromo-2-chlorophenyl)ethyl]piperidine
CID 104703723
2-[2-(2-bromo-4-ethylphenoxy)ethyl]piperidine
CID 56829684
5-bromo-2-(2-piperidin-2-ylethoxy)pyridine;hydrochloride
CID 71636389
2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
CID 55076617
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
(2S)-2-[2-(2,5-dimethylphenoxy)ethyl]piperidine
CID 28749787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine?
The IUPAC name of (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine (CID 86320949) is (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine.
What is the SMILES notation for (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine?
The canonical SMILES for (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine is Clc1cc(Br)ccc1OCC[C@@H]1CCCCN1.
What is the InChIKey of (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine?
The InChIKey is CBFQHMHLCRGZOA-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11/h4-5,9,11,16H,1-3,6-8H2/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine?
(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine has a molecular weight of 318.64 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine is sourced from PubChem (CID 86320949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).