4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene

C17H18BrI — CID 115482992

IUPAC4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccccc2I)cc1CC
InChIInChI=1S/C17H18BrI/c1-3-12-9-10-14(11-13(12)4-2)17(18)15-7-5-6-8-16(15)19/h5-11,17H,3-4H2,1-2H3
InChIKeyVFTKUPUVKILQAB-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.90
Rot. Bonds4

About 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene

4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene (PubChem CID 115482992) has the molecular formula C17H18BrI and a molecular weight of 429.14 g/mol. Its IUPAC name is 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene
PubChem CID115482992
Molecular FormulaC17H18BrI
Molecular Weight429.14 g/mol
Exact Mass427.96
IUPAC Name4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccccc2I)cc1CC
InChIInChI=1S/C17H18BrI/c1-3-12-9-10-14(11-13(12)4-2)17(18)15-7-5-6-8-16(15)19/h5-11,17H,3-4H2,1-2H3
InChIKeyVFTKUPUVKILQAB-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 55.90
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'}

Analyze 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069
4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
CID 113319229
2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
CID 115482974
4-[bromo-(3-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319224
1-[bromo(phenyl)methyl]-2-iodobenzene
CID 63437081
4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
1-[bromo-(4-butylphenyl)methyl]-2-iodobenzene
CID 63440010
4-[bromo-(4-chlorophenyl)methyl]-1,2-diethylbenzene
CID 113319251
(2-bromophenyl)-(3,4-diethylphenyl)methanol
CID 115482670
4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
CID 115483026
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
2-bromo-5-[bromo-(3,4-diethylphenyl)methyl]furan
CID 115483045

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene?
The IUPAC name of 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene (CID 115482992) is 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene is CCc1ccc(C(Br)c2ccccc2I)cc1CC.
What is the InChIKey of 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene?
The InChIKey is VFTKUPUVKILQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrI/c1-3-12-9-10-14(11-13(12)4-2)17(18)15-7-5-6-8-16(15)19/h5-11,17H,3-4H2,1-2H3.
What are the key properties of 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene?
4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene has a molecular weight of 429.14 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene is sourced from PubChem (CID 115482992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).