2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene

C15H13Br3O — CID 81476572

IUPAC2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H13Br3O/c1-9-3-4-10(7-13(9)16)15(18)12-6-5-11(19-2)8-14(12)17/h3-8,15H,1-2H3
InChIKeySAOXAIJCLUUEOD-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.01
Rot. Bonds3

About 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene

2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene (PubChem CID 81476572) has the molecular formula C15H13Br3O and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
PubChem CID81476572
Molecular FormulaC15H13Br3O
Molecular Weight448.98 g/mol
Exact Mass445.85
IUPAC Name2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H13Br3O/c1-9-3-4-10(7-13(9)16)15(18)12-6-5-11(19-2)8-14(12)17/h3-8,15H,1-2H3
InChIKeySAOXAIJCLUUEOD-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.01
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

(3-bromo-4-methylphenyl)-(4-methoxy-2-methylphenyl)methanamine
CID 81472440
2,4-dibromo-1-[bromo-(4-methoxy-2-methylphenyl)methyl]benzene
CID 107958215
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
(2-bromo-4-methoxyphenyl)-(5-bromo-2-methylphenyl)methanamine
CID 65308241
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 81284508
2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
CID 81476813
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
2-bromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]furan
CID 63443265
5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068657
2,5-dibromo-3-[bromo-(3-bromo-4-methylphenyl)methyl]thiophene
CID 81475828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene?
The IUPAC name of 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene (CID 81476572) is 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene is COc1ccc(C(Br)c2ccc(C)c(Br)c2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene?
The InChIKey is SAOXAIJCLUUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O/c1-9-3-4-10(7-13(9)16)15(18)12-6-5-11(19-2)8-14(12)17/h3-8,15H,1-2H3.
What are the key properties of 2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene?
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene has a molecular weight of 448.98 g/mol, XLogP of 6.01, 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-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 81476572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).