1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene

C17H18BrI — CID 63439744

IUPAC1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
SMILESCCCCc1ccc(C(Br)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H18BrI/c1-2-3-4-13-5-7-14(8-6-13)17(18)15-9-11-16(19)12-10-15/h5-12,17H,2-4H2,1H3
InChIKeyKTGAGUYKKFBHCF-UHFFFAOYSA-N
MW429.14 g/mol
LogP6.12
Rot. Bonds5

About 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene

1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene (PubChem CID 63439744) has the molecular formula C17H18BrI and a molecular weight of 429.14 g/mol. Its IUPAC name is 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
PubChem CID63439744
Molecular FormulaC17H18BrI
Molecular Weight429.14 g/mol
Exact Mass427.96
IUPAC Name1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
SMILESCCCCc1ccc(C(Br)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H18BrI/c1-2-3-4-13-5-7-14(8-6-13)17(18)15-9-11-16(19)12-10-15/h5-12,17H,2-4H2,1H3
InChIKeyKTGAGUYKKFBHCF-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 56.12
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-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[bromo-(4-butylphenyl)methyl]-2-iodobenzene
CID 63440010
1-iodo-4-octadecylbenzene
CID 141122271
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
2-bromo-5-[bromo-(4-butylphenyl)methyl]furan
CID 63440007
1-(1-bromo-2-ethylbutyl)-4-butylbenzene
CID 55199725
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene?
The IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene (CID 63439744) is 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene.
What is the SMILES notation for 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene?
The canonical SMILES for 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene is CCCCc1ccc(C(Br)c2ccc(I)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene?
The InChIKey is KTGAGUYKKFBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrI/c1-2-3-4-13-5-7-14(8-6-13)17(18)15-9-11-16(19)12-10-15/h5-12,17H,2-4H2,1H3.
What are the key properties of 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene?
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene has a molecular weight of 429.14 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene is sourced from PubChem (CID 63439744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).