1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene

C12H15Br3O — CID 79453369

IUPAC1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
SMILESCC(CBr)(CBr)CCOc1cccc(Br)c1
InChIInChI=1S/C12H15Br3O/c1-12(8-13,9-14)5-6-16-11-4-2-3-10(15)7-11/h2-4,7H,5-6,8-9H2,1H3
InChIKeyGQARJFMMUIOOKO-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.01
Rot. Bonds6

About 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene

1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene (PubChem CID 79453369) has the molecular formula C12H15Br3O and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
PubChem CID79453369
Molecular FormulaC12H15Br3O
Molecular Weight414.96 g/mol
Exact Mass411.87
IUPAC Name1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
SMILESCC(CBr)(CBr)CCOc1cccc(Br)c1
InChIInChI=1S/C12H15Br3O/c1-12(8-13,9-14)5-6-16-11-4-2-3-10(15)7-11/h2-4,7H,5-6,8-9H2,1H3
InChIKeyGQARJFMMUIOOKO-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.01
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

1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
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CID 63509767
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
CID 115927228
1-bromo-3-ethoxybenzene;ethane
CID 143900364
1-bromo-3-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68762100
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene?
The IUPAC name of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene (CID 79453369) is 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene.
What is the SMILES notation for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene?
The canonical SMILES for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene is CC(CBr)(CBr)CCOc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene?
The InChIKey is GQARJFMMUIOOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3O/c1-12(8-13,9-14)5-6-16-11-4-2-3-10(15)7-11/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene?
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene has a molecular weight of 414.96 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene is sourced from PubChem (CID 79453369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).