4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane

C13H16Br2O2 — CID 62906753

IUPAC4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
SMILESCOc1ccc(C(Br)C2CCOCC2)c(Br)c1
InChIInChI=1S/C13H16Br2O2/c1-16-10-2-3-11(12(14)8-10)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyRHUVETPLFGZLEJ-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.32
Rot. Bonds3

About 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane

4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane (PubChem CID 62906753) has the molecular formula C13H16Br2O2 and a molecular weight of 364.08 g/mol. Its IUPAC name is 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
PubChem CID62906753
Molecular FormulaC13H16Br2O2
Molecular Weight364.08 g/mol
Exact Mass361.95
IUPAC Name4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
SMILESCOc1ccc(C(Br)C2CCOCC2)c(Br)c1
InChIInChI=1S/C13H16Br2O2/c1-16-10-2-3-11(12(14)8-10)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyRHUVETPLFGZLEJ-UHFFFAOYSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.32
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-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
CID 63443524
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
(2-bromo-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 61277701
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276590
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
CID 103396456
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene
CID 112745100
4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
CID 62905177
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(2-bromo-4-methoxyphenyl)-cyclopropylmethanamine
CID 3340478
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane?
The IUPAC name of 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane (CID 62906753) is 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane?
The canonical SMILES for 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane is COc1ccc(C(Br)C2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane?
The InChIKey is RHUVETPLFGZLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O2/c1-16-10-2-3-11(12(14)8-10)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3.
What are the key properties of 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane?
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane has a molecular weight of 364.08 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane is sourced from PubChem (CID 62906753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).