2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene

C14H12Br2O — CID 107087378

IUPAC2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene
SMILESCc1ccc(Oc2ccc(CBr)cc2)c(Br)c1
InChIInChI=1S/C14H12Br2O/c1-10-2-7-14(13(16)8-10)17-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3
InChIKeyDERNAYNUPHUCLG-UHFFFAOYSA-N
MW356.06 g/mol
LogP5.44
Rot. Bonds3

About 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene

2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene (PubChem CID 107087378) has the molecular formula C14H12Br2O and a molecular weight of 356.06 g/mol. Its IUPAC name is 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene
PubChem CID107087378
Molecular FormulaC14H12Br2O
Molecular Weight356.06 g/mol
Exact Mass353.93
IUPAC Name2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene
SMILESCc1ccc(Oc2ccc(CBr)cc2)c(Br)c1
InChIInChI=1S/C14H12Br2O/c1-10-2-7-14(13(16)8-10)17-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3
InChIKeyDERNAYNUPHUCLG-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.06
LogP ≤ 55.44
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

2-bromo-1-(4-fluorophenoxy)-4-methylbenzene
CID 59982340
2-[4-(bromomethyl)phenoxy]-1-fluoro-4-methylbenzene
CID 107088711
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
[3-bromo-4-(2,4-dimethylphenoxy)phenyl]methanamine
CID 82797229
1-(2-bromo-4-methylphenoxy)-3-(chloromethyl)-5-fluorobenzene
CID 106530632
[4-(2-bromo-4-methylphenoxy)-2-chlorophenyl]methanol
CID 114064332
4-(2-bromo-4-methylphenoxy)-2-methoxyaniline
CID 55232767
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
CID 82798328
2,4-dibromo-1-[2-bromo-4-(bromomethyl)phenoxy]benzene
CID 114062644
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
[4-(2,4-dibromophenoxy)phenyl]methanol
CID 64720453
2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene?
The IUPAC name of 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene (CID 107087378) is 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene?
The canonical SMILES for 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene is Cc1ccc(Oc2ccc(CBr)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene?
The InChIKey is DERNAYNUPHUCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O/c1-10-2-7-14(13(16)8-10)17-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene?
2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene has a molecular weight of 356.06 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene is sourced from PubChem (CID 107087378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).