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

C16H15BrCl2 — CID 113403141

IUPAC1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
SMILESCc1ccc(CC(Cl)c2cccc(Br)c2Cl)cc1C
InChIInChI=1S/C16H15BrCl2/c1-10-6-7-12(8-11(10)2)9-15(18)13-4-3-5-14(17)16(13)19/h3-8,15H,9H2,1-2H3
InChIKeyHKOXQPVKOGFZAG-UHFFFAOYSA-N
MW358.11 g/mol
LogP6.24
Rot. Bonds3

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

1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene (PubChem CID 113403141) has the molecular formula C16H15BrCl2 and a molecular weight of 358.11 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
PubChem CID113403141
Molecular FormulaC16H15BrCl2
Molecular Weight358.11 g/mol
Exact Mass355.97
IUPAC Name1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
SMILESCc1ccc(CC(Cl)c2cccc(Br)c2Cl)cc1C
InChIInChI=1S/C16H15BrCl2/c1-10-6-7-12(8-11(10)2)9-15(18)13-4-3-5-14(17)16(13)19/h3-8,15H,9H2,1-2H3
InChIKeyHKOXQPVKOGFZAG-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.11
LogP ≤ 56.24
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

1-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methylbenzene
CID 107099889
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029595
1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene
CID 63431203
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
1-bromo-2-chloro-3-[1-chloro-2-(2-chlorophenyl)ethyl]benzene
CID 113403140
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
[1-(2-bromophenyl)-2-(3,4-dimethylphenyl)ethyl]hydrazine
CID 105208668
1-(3-bromo-2-chlorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanol
CID 115779442

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene?
The IUPAC name of 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene (CID 113403141) is 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene?
The canonical SMILES for 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene is Cc1ccc(CC(Cl)c2cccc(Br)c2Cl)cc1C.
What is the InChIKey of 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene?
The InChIKey is HKOXQPVKOGFZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2/c1-10-6-7-12(8-11(10)2)9-15(18)13-4-3-5-14(17)16(13)19/h3-8,15H,9H2,1-2H3.
What are the key properties of 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene?
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene has a molecular weight of 358.11 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene is sourced from PubChem (CID 113403141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).