3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane

C13H16BrIO2 — CID 114773806

IUPAC3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane
SMILESBrc1ccccc1C(CI)OCC1CCOC1
InChIInChI=1S/C13H16BrIO2/c14-12-4-2-1-3-11(12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2
InChIKeyJTFDDPCVTAZULW-UHFFFAOYSA-N
MW411.08 g/mol
LogP3.98
Rot. Bonds5

About 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane

3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane (PubChem CID 114773806) has the molecular formula C13H16BrIO2 and a molecular weight of 411.08 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane
PubChem CID114773806
Molecular FormulaC13H16BrIO2
Molecular Weight411.08 g/mol
Exact Mass409.94
IUPAC Name3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane
SMILESBrc1ccccc1C(CI)OCC1CCOC1
InChIInChI=1S/C13H16BrIO2/c14-12-4-2-1-3-11(12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2
InChIKeyJTFDDPCVTAZULW-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-bromophenyl)-2-iodoethoxy]oxolane
CID 114774100
4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
CID 55066481
3-[[1-(4-fluorophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773800
3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773805
1-bromo-2-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773973
1-(2-bromophenyl)-1-(oxan-4-ylmethoxy)propan-2-amine
CID 62382399
2-(2-fluorophenyl)-N-methyl-2-(oxolan-3-ylmethoxy)ethanamine
CID 62110742
N-ethyl-2-(2-methoxyphenyl)-2-(oxolan-3-ylmethoxy)ethanamine
CID 62111411
N-[2-(2-chlorophenyl)-2-(oxolan-3-ylmethoxy)ethyl]-2-methylpropan-2-amine
CID 62110739
1-(2-methylphenyl)-1-(oxolan-3-ylmethoxy)butan-2-amine
CID 55018768
1-bromo-2-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774524
N-[2-(2-bromophenyl)-2-(cyclohexylmethoxy)ethyl]propan-2-amine
CID 63474322

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane?
The IUPAC name of 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane (CID 114773806) is 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane.
What is the SMILES notation for 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane?
The canonical SMILES for 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane is Brc1ccccc1C(CI)OCC1CCOC1.
What is the InChIKey of 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane?
The InChIKey is JTFDDPCVTAZULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIO2/c14-12-4-2-1-3-11(12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2.
What are the key properties of 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane?
3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane has a molecular weight of 411.08 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane is sourced from PubChem (CID 114773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).