3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane

C12H13BrCl2O2 — CID 107135152

IUPAC3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane
SMILESClc1cc(Cl)c(OC2CCCOC2)c(CBr)c1
InChIInChI=1S/C12H13BrCl2O2/c13-6-8-4-9(14)5-11(15)12(8)17-10-2-1-3-16-7-10/h4-5,10H,1-3,6-7H2
InChIKeyWCAWGXACZRTYII-UHFFFAOYSA-N
MW340.04 g/mol
LogP4.45
Rot. Bonds3

About 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane

3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane (PubChem CID 107135152) has the molecular formula C12H13BrCl2O2 and a molecular weight of 340.04 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane.

Molecular Properties

Compound Name3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane
PubChem CID107135152
Molecular FormulaC12H13BrCl2O2
Molecular Weight340.04 g/mol
Exact Mass337.95
IUPAC Name3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane
SMILESClc1cc(Cl)c(OC2CCCOC2)c(CBr)c1
InChIInChI=1S/C12H13BrCl2O2/c13-6-8-4-9(14)5-11(15)12(8)17-10-2-1-3-16-7-10/h4-5,10H,1-3,6-7H2
InChIKeyWCAWGXACZRTYII-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.04
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane?
The IUPAC name of 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane (CID 107135152) is 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane.
What is the SMILES notation for 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane?
The canonical SMILES for 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane is Clc1cc(Cl)c(OC2CCCOC2)c(CBr)c1.
What is the InChIKey of 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane?
The InChIKey is WCAWGXACZRTYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O2/c13-6-8-4-9(14)5-11(15)12(8)17-10-2-1-3-16-7-10/h4-5,10H,1-3,6-7H2.
What are the key properties of 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane?
3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane has a molecular weight of 340.04 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane is sourced from PubChem (CID 107135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).