2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene

C16H15BrClF — CID 63544422

IUPAC2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H15BrClF/c1-10-3-4-11(2)12(7-10)8-15(18)14-9-13(17)5-6-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyZNFPFTFNXKUFHF-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.73
Rot. Bonds3

About 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene

2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene (PubChem CID 63544422) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
PubChem CID63544422
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H15BrClF/c1-10-3-4-11(2)12(7-10)8-15(18)14-9-13(17)5-6-16(14)19/h3-7,9,15H,8H2,1-2H3
InChIKeyZNFPFTFNXKUFHF-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

2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
CID 63544773
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-amine
CID 115839839
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271
2-[2-(2-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55224263
2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
1-(5-bromo-2-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374445
1-(5-chloro-2-fluorophenyl)-2-(2,5-dimethylphenyl)ethanol
CID 55149164
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanol
CID 106866248
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene (CID 63544422) is 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Cl)c2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The InChIKey is ZNFPFTFNXKUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-10-3-4-11(2)12(7-10)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 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene 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 2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63544422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).