1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene

C16H15BrClI — CID 66043094

IUPAC1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
SMILESClc1ccc(CC(CBr)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H15BrClI/c17-11-14(9-12-1-5-15(18)6-2-12)10-13-3-7-16(19)8-4-13/h1-8,14H,9-11H2
InChIKeyXSVMYAZRKIQBSQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.74
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene

1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene (PubChem CID 66043094) has the molecular formula C16H15BrClI and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
PubChem CID66043094
Molecular FormulaC16H15BrClI
Molecular Weight449.56 g/mol
Exact Mass447.91
IUPAC Name1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
SMILESClc1ccc(CC(CBr)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H15BrClI/c17-11-14(9-12-1-5-15(18)6-2-12)10-13-3-7-16(19)8-4-13/h1-8,14H,9-11H2
InChIKeyXSVMYAZRKIQBSQ-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.74
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

1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
CID 63543126
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
1-[2-(bromomethyl)-6-methylheptyl]-4-chlorobenzene
CID 83168156
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
CID 66042274
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
CID 65490741
2-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)propan-1-amine
CID 63498649
2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile
CID 63215527
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene (CID 66043094) is 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene is Clc1ccc(CC(CBr)Cc2ccc(I)cc2)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene?
The InChIKey is XSVMYAZRKIQBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClI/c17-11-14(9-12-1-5-15(18)6-2-12)10-13-3-7-16(19)8-4-13/h1-8,14H,9-11H2.
What are the key properties of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene?
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene has a molecular weight of 449.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene is sourced from PubChem (CID 66043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).