4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene

C16H15BrClF — CID 107993381

IUPAC4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(Br)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-14(17)13-5-6-15(18)16(19)9-13/h3-7,9,14H,8H2,1-2H3
InChIKeyFPGYZBHZIZTJOS-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.77
Rot. Bonds3

About 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene

4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene (PubChem CID 107993381) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
PubChem CID107993381
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(Br)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-14(17)13-5-6-15(18)16(19)9-13/h3-7,9,14H,8H2,1-2H3
InChIKeyFPGYZBHZIZTJOS-UHFFFAOYSA-N
XLogP5.77
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 ≤ 55.77
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

4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluorobenzene
CID 55224478
2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
1-chloro-4-[chloro-(3,4-dimethylphenyl)methyl]-2-fluorobenzene
CID 107991387
2-(4-chloro-3-fluorophenyl)-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 107891438
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396021
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene
CID 113396997
1-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 63418793

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene (CID 107993381) is 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene is Cc1ccc(CC(Br)c2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene?
The InChIKey is FPGYZBHZIZTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-10-3-4-12(7-11(10)2)8-14(17)13-5-6-15(18)16(19)9-13/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene?
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene has a molecular weight of 341.65 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene is sourced from PubChem (CID 107993381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).