3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane

C13H16Br2O2 — CID 112621394

IUPAC3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
SMILESCc1cc(Br)cc(CBr)c1OCC1CCOC1
InChIInChI=1S/C13H16Br2O2/c1-9-4-12(15)5-11(6-14)13(9)17-8-10-2-3-16-7-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyVWPKNWHIIPYRIA-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.07
Rot. Bonds4

About 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane

3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane (PubChem CID 112621394) has the molecular formula C13H16Br2O2 and a molecular weight of 364.08 g/mol. Its IUPAC name is 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane.

Molecular Properties

Compound Name3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
PubChem CID112621394
Molecular FormulaC13H16Br2O2
Molecular Weight364.08 g/mol
Exact Mass361.95
IUPAC Name3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
SMILESCc1cc(Br)cc(CBr)c1OCC1CCOC1
InChIInChI=1S/C13H16Br2O2/c1-9-4-12(15)5-11(6-14)13(9)17-8-10-2-3-16-7-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyVWPKNWHIIPYRIA-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.07
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

2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115962930
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743716
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 107739535
N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
CID 112621406
[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61312054

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane?
The IUPAC name of 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane (CID 112621394) is 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane.
What is the SMILES notation for 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane?
The canonical SMILES for 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane is Cc1cc(Br)cc(CBr)c1OCC1CCOC1.
What is the InChIKey of 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane?
The InChIKey is VWPKNWHIIPYRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O2/c1-9-4-12(15)5-11(6-14)13(9)17-8-10-2-3-16-7-10/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane?
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane has a molecular weight of 364.08 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane is sourced from PubChem (CID 112621394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).