1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine

C12H15BrClNO — CID 803776

IUPAC1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine
SMILESClc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C12H15BrClNO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyZLZMEAHRGLPSSZ-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.58
Rot. Bonds4

About 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine

1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine (PubChem CID 803776) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine
PubChem CID803776
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC Name1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine
SMILESClc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C12H15BrClNO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyZLZMEAHRGLPSSZ-UHFFFAOYSA-N
XLogP3.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine (CID 803776) is 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine is Clc1cc(Br)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine?
The InChIKey is ZLZMEAHRGLPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2.
What are the key properties of 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine?
1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine has a molecular weight of 304.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-chlorophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 803776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).