2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene

C12H14Br2O — CID 63443524

IUPAC2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Br)C2CCC2)c(Br)c1
InChIInChI=1S/C12H14Br2O/c1-15-9-5-6-10(11(13)7-9)12(14)8-3-2-4-8/h5-8,12H,2-4H2,1H3
InChIKeyZHIAAWMJRZZIPJ-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.69
Rot. Bonds3

About 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene

2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene (PubChem CID 63443524) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
PubChem CID63443524
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Br)C2CCC2)c(Br)c1
InChIInChI=1S/C12H14Br2O/c1-15-9-5-6-10(11(13)7-9)12(14)8-3-2-4-8/h5-8,12H,2-4H2,1H3
InChIKeyZHIAAWMJRZZIPJ-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
1-[bromo(cyclohexyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443330
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
1-(2-bromo-4-methoxyphenyl)-2-cyclobutylethanol
CID 103165431
(2-bromo-4-methoxyphenyl)-cyclopropylmethanamine
CID 3340478
2-bromo-1-(1-chloro-2,2-dicyclopropylethyl)-4-methoxybenzene
CID 112745100
N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
(R)-(2-bromo-5-methoxyphenyl)-cyclopentylmethanamine
CID 131313230
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63443780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene?
The IUPAC name of 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene (CID 63443524) is 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene is COc1ccc(C(Br)C2CCC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene?
The InChIKey is ZHIAAWMJRZZIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-15-9-5-6-10(11(13)7-9)12(14)8-3-2-4-8/h5-8,12H,2-4H2,1H3.
What are the key properties of 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene?
2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene has a molecular weight of 334.05 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 63443524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).