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

C17H18BrI — CID 113319229

IUPAC4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccc(I)cc2)cc1CC
InChIInChI=1S/C17H18BrI/c1-3-12-5-6-15(11-13(12)4-2)17(18)14-7-9-16(19)10-8-14/h5-11,17H,3-4H2,1-2H3
InChIKeyZIRGHODERUTAIF-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.90
Rot. Bonds4

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

4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene (PubChem CID 113319229) has the molecular formula C17H18BrI and a molecular weight of 429.14 g/mol. Its IUPAC name is 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
PubChem CID113319229
Molecular FormulaC17H18BrI
Molecular Weight429.14 g/mol
Exact Mass427.96
IUPAC Name4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccc(I)cc2)cc1CC
InChIInChI=1S/C17H18BrI/c1-3-12-5-6-15(11-13(12)4-2)17(18)14-7-9-16(19)10-8-14/h5-11,17H,3-4H2,1-2H3
InChIKeyZIRGHODERUTAIF-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'}

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Related Compounds

4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
4-[bromo-(4-chlorophenyl)methyl]-1,2-diethylbenzene
CID 113319251
4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
CID 115483026
4-[bromo-(3-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319224
4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene
CID 115482992
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
2-bromo-5-[bromo-(3,4-diethylphenyl)methyl]furan
CID 115483045
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
CID 115482974
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene?
The IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene (CID 113319229) is 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene is CCc1ccc(C(Br)c2ccc(I)cc2)cc1CC.
What is the InChIKey of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene?
The InChIKey is ZIRGHODERUTAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrI/c1-3-12-5-6-15(11-13(12)4-2)17(18)14-7-9-16(19)10-8-14/h5-11,17H,3-4H2,1-2H3.
What are the key properties of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene?
4-[bromo-(4-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-(4-iodophenyl)methyl]-1,2-diethylbenzene is sourced from PubChem (CID 113319229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).