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

C16H15BrClF — CID 55224629

IUPAC4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
SMILESCc1ccc(CC(Cl)c2ccc(Br)cc2F)cc1C
InChIInChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-15(18)14-6-5-13(17)9-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyYXHBKAFKTXJAGG-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.73
Rot. Bonds3

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

4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene (PubChem CID 55224629) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
PubChem CID55224629
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
SMILESCc1ccc(CC(Cl)c2ccc(Br)cc2F)cc1C
InChIInChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-15(18)14-6-5-13(17)9-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyYXHBKAFKTXJAGG-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.73
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-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 113403141
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
CID 63542384
2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 63544422
2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
CID 81477923
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
CID 63519198
1-(4-bromo-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 115370058

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene (CID 55224629) is 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene is Cc1ccc(CC(Cl)c2ccc(Br)cc2F)cc1C.
What is the InChIKey of 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene?
The InChIKey is YXHBKAFKTXJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-15(18)14-6-5-13(17)9-16(14)19/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene?
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene has a molecular weight of 341.65 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene is sourced from PubChem (CID 55224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).