3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene

C18H20BrCl — CID 107983453

IUPAC3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2cccc(C)c2Br)c1C
InChIInChI=1S/C18H20BrCl/c1-10-7-6-8-15(17(10)19)18(20)16-13(4)11(2)9-12(3)14(16)5/h6-9,18H,1-5H3
InChIKeyHCKJELGIROEMKU-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.32
Rot. Bonds2

About 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene

3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene (PubChem CID 107983453) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
PubChem CID107983453
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2cccc(C)c2Br)c1C
InChIInChI=1S/C18H20BrCl/c1-10-7-6-8-15(17(10)19)18(20)16-13(4)11(2)9-12(3)14(16)5/h6-9,18H,1-5H3
InChIKeyHCKJELGIROEMKU-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[bromo-(2-bromo-3-methylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107983519
3-[chloro-(2-methoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433738
5-[(2-bromo-3-methylphenyl)-chloromethyl]-2-chloro-3-methylthiophene
CID 107983647
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983600
2-[chloro-(2,3-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 63431805
3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980826
1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
CID 107983624
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433736
3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 79756532
2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879809

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene (CID 107983453) is 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Cl)c2cccc(C)c2Br)c1C.
What is the InChIKey of 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is HCKJELGIROEMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-10-7-6-8-15(17(10)19)18(20)16-13(4)11(2)9-12(3)14(16)5/h6-9,18H,1-5H3.
What are the key properties of 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene?
3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 351.72 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 107983453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).