2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene

C16H16BrCl — CID 55219227

IUPAC2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrCl/c1-11-3-4-12(2)14(9-11)10-16(18)13-5-7-15(17)8-6-13/h3-9,16H,10H2,1-2H3
InChIKeyWFJWHZWKPYRWDL-UHFFFAOYSA-N
MW323.66 g/mol
LogP5.59
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene

2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene (PubChem CID 55219227) has the molecular formula C16H16BrCl and a molecular weight of 323.66 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
PubChem CID55219227
Molecular FormulaC16H16BrCl
Molecular Weight323.66 g/mol
Exact Mass322.01
IUPAC Name2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrCl/c1-11-3-4-12(2)14(9-11)10-16(18)13-5-7-15(17)8-6-13/h3-9,16H,10H2,1-2H3
InChIKeyWFJWHZWKPYRWDL-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.66
LogP ≤ 55.59
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-chloro-2-(4-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 55224453
2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
CID 79434130
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
2-[2-(5-bromo-2-fluorophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 63544422
2-[2-(2-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55224263
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-3,5-dimethoxybenzene
CID 63543209
5-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044402
6-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63430990
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 63430271
2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 63544772
2-(4-bromophenyl)-3-(2,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 79433065
(1R)-1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 78921805

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene (CID 55219227) is 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Cl)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
The InChIKey is WFJWHZWKPYRWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl/c1-11-3-4-12(2)14(9-11)10-16(18)13-5-7-15(17)8-6-13/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene?
2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene has a molecular weight of 323.66 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 55219227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).