1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene

C17H24BrI — CID 65489176

IUPAC1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene
SMILESCC1CCC(C(C)(C)Cc2ccc(I)cc2)C(Br)C1
InChIInChI=1S/C17H24BrI/c1-12-4-9-15(16(18)10-12)17(2,3)11-13-5-7-14(19)8-6-13/h5-8,12,15-16H,4,9-11H2,1-3H3
InChIKeyMKXAOQNXEAZFQS-UHFFFAOYSA-N
MW435.19 g/mol
LogP6.06
Rot. Bonds3

About 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene

1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene (PubChem CID 65489176) has the molecular formula C17H24BrI and a molecular weight of 435.19 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene
PubChem CID65489176
Molecular FormulaC17H24BrI
Molecular Weight435.19 g/mol
Exact Mass434.01
IUPAC Name1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene
SMILESCC1CCC(C(C)(C)Cc2ccc(I)cc2)C(Br)C1
InChIInChI=1S/C17H24BrI/c1-12-4-9-15(16(18)10-12)17(2,3)11-13-5-7-14(19)8-6-13/h5-8,12,15-16H,4,9-11H2,1-3H3
InChIKeyMKXAOQNXEAZFQS-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.19
LogP ≤ 56.06
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

2-[1-(4-iodophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-ol
CID 65490567
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-3,5-dimethylbenzene
CID 64766276
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene
CID 64767524
2-[1-(4-bromophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-ol
CID 64767313
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene
CID 115984393
2-[1-(4-ethylphenyl)-2-methylpropan-2-yl]-N,5-dimethylcyclohexan-1-amine
CID 64764067
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1-methylimidazole
CID 79760953
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-chloro-1-methoxybenzene
CID 64767519
2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
CID 46737239
4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
CID 64767076
2-cyclopropyl-1-(4-iodophenyl)propan-2-ol
CID 65477048
2-(2-bromo-4-methylcyclohexyl)propan-2-ylcycloheptane
CID 82924227

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene?
The IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene (CID 65489176) is 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene.
What is the SMILES notation for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene?
The canonical SMILES for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene is CC1CCC(C(C)(C)Cc2ccc(I)cc2)C(Br)C1.
What is the InChIKey of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene?
The InChIKey is MKXAOQNXEAZFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrI/c1-12-4-9-15(16(18)10-12)17(2,3)11-13-5-7-14(19)8-6-13/h5-8,12,15-16H,4,9-11H2,1-3H3.
What are the key properties of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene?
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene has a molecular weight of 435.19 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene is sourced from PubChem (CID 65489176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).