4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene

C16H15Br2Cl — CID 63542384

IUPAC4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
SMILESCc1ccc(CC(Br)c2cc(Br)ccc2Cl)cc1C
InChIInChI=1S/C16H15Br2Cl/c1-10-3-4-12(7-11(10)2)8-15(18)14-9-13(17)5-6-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyXBEUFCVVFGBLMS-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.40
Rot. Bonds3

About 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene

4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene (PubChem CID 63542384) has the molecular formula C16H15Br2Cl and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene.

Molecular Properties

Compound Name4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
PubChem CID63542384
Molecular FormulaC16H15Br2Cl
Molecular Weight402.56 g/mol
Exact Mass399.92
IUPAC Name4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
SMILESCc1ccc(CC(Br)c2cc(Br)ccc2Cl)cc1C
InChIInChI=1S/C16H15Br2Cl/c1-10-3-4-12(7-11(10)2)8-15(18)14-9-13(17)5-6-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyXBEUFCVVFGBLMS-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.40
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

2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-1,4-dimethylbenzene
CID 63441847
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
CID 106689774
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
CID 66041895
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
1-(5-bromo-2-methylphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107891666
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
CID 79808976
1-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2,4-dimethylbenzene
CID 63438267

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene?
The IUPAC name of 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene (CID 63542384) is 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene.
What is the SMILES notation for 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene?
The canonical SMILES for 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene is Cc1ccc(CC(Br)c2cc(Br)ccc2Cl)cc1C.
What is the InChIKey of 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene?
The InChIKey is XBEUFCVVFGBLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2Cl/c1-10-3-4-12(7-11(10)2)8-15(18)14-9-13(17)5-6-16(14)19/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene?
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene has a molecular weight of 402.56 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene is sourced from PubChem (CID 63542384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).