4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene

C14H20Br2O — CID 115401745

IUPAC4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)ccc1OCC(C)(C)CBr
InChIInChI=1S/C14H20Br2O/c1-10(2)12-7-11(16)5-6-13(12)17-9-14(3,4)8-15/h5-7,10H,8-9H2,1-4H3
InChIKeyOLDBNIOHDMFAOG-UHFFFAOYSA-N
MW364.12 g/mol
LogP5.37
Rot. Bonds5

About 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene

4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene (PubChem CID 115401745) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
PubChem CID115401745
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)ccc1OCC(C)(C)CBr
InChIInChI=1S/C14H20Br2O/c1-10(2)12-7-11(16)5-6-13(12)17-9-14(3,4)8-15/h5-7,10H,8-9H2,1-4H3
InChIKeyOLDBNIOHDMFAOG-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.12
LogP ≤ 55.37
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-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 64995447
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
CID 115401860
4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
CID 64995276
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The IUPAC name of 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene (CID 115401745) is 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene is CC(C)c1cc(Br)ccc1OCC(C)(C)CBr.
What is the InChIKey of 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The InChIKey is OLDBNIOHDMFAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-10(2)12-7-11(16)5-6-13(12)17-9-14(3,4)8-15/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene has a molecular weight of 364.12 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene is sourced from PubChem (CID 115401745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).