2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene

C15H13Br2ClO — CID 107983422

IUPAC2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCOc1ccc(Br)cc1C(Cl)c1cccc(C)c1Br
InChIInChI=1S/C15H13Br2ClO/c1-9-4-3-5-11(14(9)17)15(18)12-8-10(16)6-7-13(12)19-2/h3-8,15H,1-2H3
InChIKeyGKCRRLSUZIBVQJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.86
Rot. Bonds3

About 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene

2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene (PubChem CID 107983422) has the molecular formula C15H13Br2ClO and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
PubChem CID107983422
Molecular FormulaC15H13Br2ClO
Molecular Weight404.53 g/mol
Exact Mass401.90
IUPAC Name2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCOc1ccc(Br)cc1C(Cl)c1cccc(C)c1Br
InChIInChI=1S/C15H13Br2ClO/c1-9-4-3-5-11(14(9)17)15(18)12-8-10(16)6-7-13(12)19-2/h3-8,15H,1-2H3
InChIKeyGKCRRLSUZIBVQJ-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

1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
4-bromo-2-[chloro-(3-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427198
2-(5-bromo-2-methoxyphenyl)-1-(2-bromo-3-methylphenyl)ethanamine
CID 107984787
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran
CID 61082512
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63427314
1-bromo-3-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylbenzene
CID 113460980
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylfuran
CID 61082150
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene?
The IUPAC name of 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene (CID 107983422) is 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene?
The canonical SMILES for 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene is COc1ccc(Br)cc1C(Cl)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene?
The InChIKey is GKCRRLSUZIBVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO/c1-9-4-3-5-11(14(9)17)15(18)12-8-10(16)6-7-13(12)19-2/h3-8,15H,1-2H3.
What are the key properties of 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene?
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-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 2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene is sourced from PubChem (CID 107983422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).