3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane

C13H16BrClO2 — CID 66033229

IUPAC3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane
SMILESClCC1(CCOc2cccc(Br)c2)CCOC1
InChIInChI=1S/C13H16BrClO2/c14-11-2-1-3-12(8-11)17-7-5-13(9-15)4-6-16-10-13/h1-3,8H,4-7,9-10H2
InChIKeyJTXBXIJHCMBMND-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane

3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane (PubChem CID 66033229) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane
PubChem CID66033229
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane
SMILESClCC1(CCOc2cccc(Br)c2)CCOC1
InChIInChI=1S/C13H16BrClO2/c14-11-2-1-3-12(8-11)17-7-5-13(9-15)4-6-16-10-13/h1-3,8H,4-7,9-10H2
InChIKeyJTXBXIJHCMBMND-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[2-(3-bromophenoxy)ethyl]oxolan-3-yl]methyl]propan-2-amine
CID 62718677
3-[(3-bromophenoxy)methyl]-3-ethyloxetane
CID 84712954
3-[2-(3-bromophenoxy)ethyl]-3-propylazetidine
CID 79451126
1-[2-(3-bromophenoxy)ethyl]cyclohexan-1-amine
CID 28918025
1-[2-(3-bromophenoxy)ethyl]cyclooctan-1-amine
CID 80603583
N-methyl-1-[3-(2-phenoxyethyl)oxolan-3-yl]methanamine
CID 62717701
N-[[3-[2-(4-bromophenoxy)ethyl]oxolan-3-yl]methyl]ethanamine
CID 62719737
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
1-[2-(3-bromophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 65376174
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
N-[2-(3-bromophenoxy)ethyl]morpholin-4-amine
CID 83021921
N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
CID 86899764

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane?
The IUPAC name of 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane (CID 66033229) is 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane is ClCC1(CCOc2cccc(Br)c2)CCOC1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane?
The InChIKey is JTXBXIJHCMBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c14-11-2-1-3-12(8-11)17-7-5-13(9-15)4-6-16-10-13/h1-3,8H,4-7,9-10H2.
What are the key properties of 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane?
3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane has a molecular weight of 319.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane is sourced from PubChem (CID 66033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).