1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene

C15H13Br2ClO — CID 81111868

IUPAC1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
SMILESCOc1ccc(C(Cl)c2cc(C)ccc2Br)cc1Br
InChIInChI=1S/C15H13Br2ClO/c1-9-3-5-12(16)11(7-9)15(18)10-4-6-14(19-2)13(17)8-10/h3-8,15H,1-2H3
InChIKeyNLIUEAJFXZOFJY-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.86
Rot. Bonds3

About 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene

1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene (PubChem CID 81111868) has the molecular formula C15H13Br2ClO and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
PubChem CID81111868
Molecular FormulaC15H13Br2ClO
Molecular Weight404.53 g/mol
Exact Mass401.90
IUPAC Name1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
SMILESCOc1ccc(C(Cl)c2cc(C)ccc2Br)cc1Br
InChIInChI=1S/C15H13Br2ClO/c1-9-3-5-12(16)11(7-9)15(18)10-4-6-14(19-2)13(17)8-10/h3-8,15H,1-2H3
InChIKeyNLIUEAJFXZOFJY-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.86
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-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
1-bromo-2-[chloro-(3,4-dichlorophenyl)methyl]-4-methylbenzene
CID 81111875
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
(2-bromo-5-methylphenyl)-(3,4-dimethoxyphenyl)methanol
CID 81111618
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
1-(3-bromo-4-methoxyphenyl)-1-(2,5-dimethylphenyl)-N-methylmethanamine
CID 43479934
(3-bromo-4-methoxyphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 62511360

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene?
The IUPAC name of 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene (CID 81111868) is 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene?
The canonical SMILES for 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene is COc1ccc(C(Cl)c2cc(C)ccc2Br)cc1Br.
What is the InChIKey of 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene?
The InChIKey is NLIUEAJFXZOFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO/c1-9-3-5-12(16)11(7-9)15(18)10-4-6-14(19-2)13(17)8-10/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene?
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene has a molecular weight of 404.53 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene is sourced from PubChem (CID 81111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).