1-(3-bromo-3-phenylpropyl)-4-iodobenzene

C15H14BrI — CID 65476727

IUPAC1-(3-bromo-3-phenylpropyl)-4-iodobenzene
SMILESBrC(CCc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C15H14BrI/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(17)10-7-12/h1-7,9-10,15H,8,11H2
InChIKeyQCULLWKVTHRVSL-UHFFFAOYSA-N
MW401.09 g/mol
LogP5.36
Rot. Bonds4

About 1-(3-bromo-3-phenylpropyl)-4-iodobenzene

1-(3-bromo-3-phenylpropyl)-4-iodobenzene (PubChem CID 65476727) has the molecular formula C15H14BrI and a molecular weight of 401.09 g/mol. Its IUPAC name is 1-(3-bromo-3-phenylpropyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3-bromo-3-phenylpropyl)-4-iodobenzene
PubChem CID65476727
Molecular FormulaC15H14BrI
Molecular Weight401.09 g/mol
Exact Mass399.93
IUPAC Name1-(3-bromo-3-phenylpropyl)-4-iodobenzene
SMILESBrC(CCc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C15H14BrI/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(17)10-7-12/h1-7,9-10,15H,8,11H2
InChIKeyQCULLWKVTHRVSL-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.09
LogP ≤ 55.36
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-(3-bromo-3-phenylpropyl)benzene
CID 63471599
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
5-(3-bromo-3-phenylpropyl)pyrimidine
CID 64507442
1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
CID 65476338
5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 104544411
4-(4-bromo-4-phenylbutyl)-1,2-dichlorobenzene
CID 64506775
1-iodo-4-[(4-iodophenyl)-phenylmethyl]benzene
CID 138659961
3-bromo-2-(3-bromo-3-phenylpropyl)thiophene
CID 63471406
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
[(3S)-3-bromo-3-fluoropropyl]benzene
CID 129394816
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
CID 63543126

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-3-phenylpropyl)-4-iodobenzene?
The IUPAC name of 1-(3-bromo-3-phenylpropyl)-4-iodobenzene (CID 65476727) is 1-(3-bromo-3-phenylpropyl)-4-iodobenzene.
What is the SMILES notation for 1-(3-bromo-3-phenylpropyl)-4-iodobenzene?
The canonical SMILES for 1-(3-bromo-3-phenylpropyl)-4-iodobenzene is BrC(CCc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 1-(3-bromo-3-phenylpropyl)-4-iodobenzene?
The InChIKey is QCULLWKVTHRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrI/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(17)10-7-12/h1-7,9-10,15H,8,11H2.
What are the key properties of 1-(3-bromo-3-phenylpropyl)-4-iodobenzene?
1-(3-bromo-3-phenylpropyl)-4-iodobenzene has a molecular weight of 401.09 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-phenylpropyl)-4-iodobenzene is sourced from PubChem (CID 65476727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).