2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane

C13H15BrCl2O2 — CID 43592015

IUPAC2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
SMILESClc1cc(Cl)c(OCC2CCCCO2)c(CBr)c1
InChIInChI=1S/C13H15BrCl2O2/c14-7-9-5-10(15)6-12(16)13(9)18-8-11-3-1-2-4-17-11/h5-6,11H,1-4,7-8H2
InChIKeyYKYIOVROWUKERF-UHFFFAOYSA-N
MW354.07 g/mol
LogP4.84
Rot. Bonds4

About 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane

2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane (PubChem CID 43592015) has the molecular formula C13H15BrCl2O2 and a molecular weight of 354.07 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
PubChem CID43592015
Molecular FormulaC13H15BrCl2O2
Molecular Weight354.07 g/mol
Exact Mass351.96
IUPAC Name2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
SMILESClc1cc(Cl)c(OCC2CCCCO2)c(CBr)c1
InChIInChI=1S/C13H15BrCl2O2/c14-7-9-5-10(15)6-12(16)13(9)18-8-11-3-1-2-4-17-11/h5-6,11H,1-4,7-8H2
InChIKeyYKYIOVROWUKERF-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.07
LogP ≤ 54.84
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-[[3,5-dichloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43515830
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015
1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 107739802
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717405
3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane
CID 107135152
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane?
The IUPAC name of 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane (CID 43592015) is 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane.
What is the SMILES notation for 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane?
The canonical SMILES for 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane is Clc1cc(Cl)c(OCC2CCCCO2)c(CBr)c1.
What is the InChIKey of 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane?
The InChIKey is YKYIOVROWUKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O2/c14-7-9-5-10(15)6-12(16)13(9)18-8-11-3-1-2-4-17-11/h5-6,11H,1-4,7-8H2.
What are the key properties of 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane?
2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane has a molecular weight of 354.07 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane is sourced from PubChem (CID 43592015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).