1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene

C14H11BrClI — CID 63543126

IUPAC1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
SMILESClc1ccc(CC(Br)c2ccc(I)cc2)cc1
InChIInChI=1S/C14H11BrClI/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14H,9H2
InChIKeyCJFLRDRRPVQHNG-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.62
Rot. Bonds3

About 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene

1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene (PubChem CID 63543126) has the molecular formula C14H11BrClI and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
PubChem CID63543126
Molecular FormulaC14H11BrClI
Molecular Weight421.50 g/mol
Exact Mass419.88
IUPAC Name1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
SMILESClc1ccc(CC(Br)c2ccc(I)cc2)cc1
InChIInChI=1S/C14H11BrClI/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14H,9H2
InChIKeyCJFLRDRRPVQHNG-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dichlorobenzene
CID 63437197
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
CID 66043094
4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
CID 79691582
4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413
1-[1-bromo-2-(4-chlorophenyl)ethyl]-3-chlorobenzene
CID 63543130
2-bromo-4-[1-bromo-2-(4-chlorophenyl)ethyl]thiophene
CID 107965781
1-chloro-4-[1-chloro-2-(4-chlorophenyl)ethyl]benzene
CID 529342
1-[1-bromo-2-(2-chlorophenyl)ethyl]-4-chlorobenzene
CID 63437373
1-bromo-4-[2-chloro-2-(4-iodophenyl)ethyl]benzene
CID 63520066
1,2-bis(4-iodophenyl)ethanamine
CID 115863933
1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
CID 99639334

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene?
The IUPAC name of 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene (CID 63543126) is 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene.
What is the SMILES notation for 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene?
The canonical SMILES for 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene is Clc1ccc(CC(Br)c2ccc(I)cc2)cc1.
What is the InChIKey of 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene?
The InChIKey is CJFLRDRRPVQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClI/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14H,9H2.
What are the key properties of 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene?
1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene has a molecular weight of 421.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene is sourced from PubChem (CID 63543126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).