4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane

C14H18BrClO2 — CID 62383300

IUPAC4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane
SMILESClc1ccc(C(CBr)OCC2CCOCC2)cc1
InChIInChI=1S/C14H18BrClO2/c15-9-14(12-1-3-13(16)4-2-12)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2
InChIKeyJEZVXOFXPBQEAC-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.22
Rot. Bonds5

About 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane

4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane (PubChem CID 62383300) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane
PubChem CID62383300
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane
SMILESClc1ccc(C(CBr)OCC2CCOCC2)cc1
InChIInChI=1S/C14H18BrClO2/c15-9-14(12-1-3-13(16)4-2-12)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2
InChIKeyJEZVXOFXPBQEAC-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane 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

1-[2-bromo-1-(cyclopropylmethoxy)ethyl]-4-chlorobenzene
CID 62113858
3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773805
4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
CID 55066481
2-(4-chlorophenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66322375
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
CID 66321621
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
3-[[1-(4-fluorophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773800
4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane
CID 55035749
2-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxane
CID 114772676
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
2-(4-chlorophenyl)-2-(oxolan-3-yloxy)ethanamine
CID 63558015
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane?
The IUPAC name of 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane (CID 62383300) is 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane.
What is the SMILES notation for 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane?
The canonical SMILES for 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane is Clc1ccc(C(CBr)OCC2CCOCC2)cc1.
What is the InChIKey of 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane?
The InChIKey is JEZVXOFXPBQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c15-9-14(12-1-3-13(16)4-2-12)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2.
What are the key properties of 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane?
4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane has a molecular weight of 333.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane is sourced from PubChem (CID 62383300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).