1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene

C15H13Br3O2 — CID 107980871

IUPAC1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
SMILESCOc1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1OC
InChIInChI=1S/C15H13Br3O2/c1-19-13-4-3-9(7-14(13)20-2)15(18)10-5-11(16)8-12(17)6-10/h3-8,15H,1-2H3
InChIKeyNFEZYIITRMFVJV-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.71
Rot. Bonds4

About 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene

1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene (PubChem CID 107980871) has the molecular formula C15H13Br3O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
PubChem CID107980871
Molecular FormulaC15H13Br3O2
Molecular Weight464.98 g/mol
Exact Mass461.85
IUPAC Name1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
SMILESCOc1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1OC
InChIInChI=1S/C15H13Br3O2/c1-19-13-4-3-9(7-14(13)20-2)15(18)10-5-11(16)8-12(17)6-10/h3-8,15H,1-2H3
InChIKeyNFEZYIITRMFVJV-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.71
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

1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
CID 63439209
1-bromo-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107957792
[(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methyl]hydrazine
CID 107979050
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 103210804
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
(3-bromo-5-chlorophenyl)-(3,4-dimethoxyphenyl)methanamine
CID 107945621
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-methoxybenzene
CID 63435883
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene
CID 113460992
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene?
The IUPAC name of 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene (CID 107980871) is 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene?
The canonical SMILES for 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene is COc1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1OC.
What is the InChIKey of 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene?
The InChIKey is NFEZYIITRMFVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O2/c1-19-13-4-3-9(7-14(13)20-2)15(18)10-5-11(16)8-12(17)6-10/h3-8,15H,1-2H3.
What are the key properties of 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene?
1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene has a molecular weight of 464.98 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene is sourced from PubChem (CID 107980871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).