4-[(5-bromo-2-iodophenoxy)methyl]oxane

C12H14BrIO2 — CID 175686759

IUPAC4-[(5-bromo-2-iodophenoxy)methyl]oxane
SMILESBrc1ccc(I)c(OCC2CCOCC2)c1
InChIInChI=1S/C12H14BrIO2/c13-10-1-2-11(14)12(7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyZSEIRIMBEYELQC-UHFFFAOYSA-N
MW397.05 g/mol
LogP3.86
Rot. Bonds3

About 4-[(5-bromo-2-iodophenoxy)methyl]oxane

4-[(5-bromo-2-iodophenoxy)methyl]oxane (PubChem CID 175686759) has the molecular formula C12H14BrIO2 and a molecular weight of 397.05 g/mol. Its IUPAC name is 4-[(5-bromo-2-iodophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-[(5-bromo-2-iodophenoxy)methyl]oxane
PubChem CID175686759
Molecular FormulaC12H14BrIO2
Molecular Weight397.05 g/mol
Exact Mass395.92
IUPAC Name4-[(5-bromo-2-iodophenoxy)methyl]oxane
SMILESBrc1ccc(I)c(OCC2CCOCC2)c1
InChIInChI=1S/C12H14BrIO2/c13-10-1-2-11(14)12(7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyZSEIRIMBEYELQC-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(cyclopropylmethoxy)-1-iodobenzene
CID 147305100
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
4-[[2-(bromomethyl)phenoxy]methyl]oxane
CID 62387338
4-bromo-1-(cyclopropylmethoxy)-2-(difluoromethyl)benzene
CID 165416562
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
1-(cyclopropylmethoxy)-2-iodobenzene
CID 61400120

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-iodophenoxy)methyl]oxane?
The IUPAC name of 4-[(5-bromo-2-iodophenoxy)methyl]oxane (CID 175686759) is 4-[(5-bromo-2-iodophenoxy)methyl]oxane.
What is the SMILES notation for 4-[(5-bromo-2-iodophenoxy)methyl]oxane?
The canonical SMILES for 4-[(5-bromo-2-iodophenoxy)methyl]oxane is Brc1ccc(I)c(OCC2CCOCC2)c1.
What is the InChIKey of 4-[(5-bromo-2-iodophenoxy)methyl]oxane?
The InChIKey is ZSEIRIMBEYELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO2/c13-10-1-2-11(14)12(7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[(5-bromo-2-iodophenoxy)methyl]oxane?
4-[(5-bromo-2-iodophenoxy)methyl]oxane has a molecular weight of 397.05 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-iodophenoxy)methyl]oxane is sourced from PubChem (CID 175686759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).