1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene

C14H18BrIO — CID 65002254

IUPAC1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
SMILESBrCC1(COc2ccccc2I)CCCCC1
InChIInChI=1S/C14H18BrIO/c15-10-14(8-4-1-5-9-14)11-17-13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2
InChIKeySKJJFXURUWXZAV-UHFFFAOYSA-N
MW409.11 g/mol
LogP5.02
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene

1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene (PubChem CID 65002254) has the molecular formula C14H18BrIO and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
PubChem CID65002254
Molecular FormulaC14H18BrIO
Molecular Weight409.11 g/mol
Exact Mass407.96
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
SMILESBrCC1(COc2ccccc2I)CCCCC1
InChIInChI=1S/C14H18BrIO/c15-10-14(8-4-1-5-9-14)11-17-13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2
InChIKeySKJJFXURUWXZAV-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.11
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
CID 65010543
2-[[1-(bromomethyl)cycloheptyl]methoxy]benzamide
CID 65009957
1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
CID 77052674
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657637
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene
CID 65001798
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-ethoxybenzene
CID 65008523
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
CID 65010650
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene (CID 65002254) is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene is BrCC1(COc2ccccc2I)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene?
The InChIKey is SKJJFXURUWXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIO/c15-10-14(8-4-1-5-9-14)11-17-13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene?
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene has a molecular weight of 409.11 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene is sourced from PubChem (CID 65002254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).