2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane

C17H23BrO2 — CID 63440389

IUPAC2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
SMILESBrC(c1ccc(C2CCCCC2)cc1)C1COCCO1
InChIInChI=1S/C17H23BrO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-17H,1-5,10-12H2
InChIKeyRPYDAXUTNYOCGP-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.59
Rot. Bonds3

About 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane

2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane (PubChem CID 63440389) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
PubChem CID63440389
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
SMILESBrC(c1ccc(C2CCCCC2)cc1)C1COCCO1
InChIInChI=1S/C17H23BrO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-17H,1-5,10-12H2
InChIKeyRPYDAXUTNYOCGP-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane (CID 63440389) is 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane is BrC(c1ccc(C2CCCCC2)cc1)C1COCCO1.
What is the InChIKey of 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane?
The InChIKey is RPYDAXUTNYOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c18-17(16-12-19-10-11-20-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-17H,1-5,10-12H2.
What are the key properties of 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane?
2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane has a molecular weight of 339.27 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 63440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).