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

C16H16BrCl — CID 55198133

IUPAC1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
SMILESCCc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrCl/c1-2-12-6-8-14(9-7-12)16(18)11-13-4-3-5-15(17)10-13/h3-10,16H,2,11H2,1H3
InChIKeyIMRMPMMWDGFBCE-UHFFFAOYSA-N
MW323.66 g/mol
LogP5.53
Rot. Bonds4

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

1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene (PubChem CID 55198133) has the molecular formula C16H16BrCl and a molecular weight of 323.66 g/mol. Its IUPAC name is 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
PubChem CID55198133
Molecular FormulaC16H16BrCl
Molecular Weight323.66 g/mol
Exact Mass322.01
IUPAC Name1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
SMILESCCc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrCl/c1-2-12-6-8-14(9-7-12)16(18)11-13-4-3-5-15(17)10-13/h3-10,16H,2,11H2,1H3
InChIKeyIMRMPMMWDGFBCE-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.66
LogP ≤ 55.53
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-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 63430706
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
CID 63432687
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-fluorobenzene
CID 63431842
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
2-[2-(3-bromophenyl)-2-chloroethyl]naphthalene
CID 63520369
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
1,4-dibromo-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 55199070
1-[2-(3-bromophenyl)-1-chloroethyl]-2,4-dimethylbenzene
CID 63430097
4-[1-bromo-2-(3-bromophenyl)ethyl]-1,2-diethylbenzene
CID 115482941

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene?
The IUPAC name of 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene (CID 55198133) is 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene is CCc1ccc(C(Cl)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene?
The InChIKey is IMRMPMMWDGFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl/c1-2-12-6-8-14(9-7-12)16(18)11-13-4-3-5-15(17)10-13/h3-10,16H,2,11H2,1H3.
What are the key properties of 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene?
1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene has a molecular weight of 323.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene is sourced from PubChem (CID 55198133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).