2-[bromo-(4-cyclohexylphenyl)methyl]oxane

C18H25BrO — CID 63440343

IUPAC2-[bromo-(4-cyclohexylphenyl)methyl]oxane
SMILESBrC(c1ccc(C2CCCCC2)cc1)C1CCCCO1
InChIInChI=1S/C18H25BrO/c19-18(17-8-4-5-13-20-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h9-12,14,17-18H,1-8,13H2
InChIKeyJJEAVEVMSVDMSX-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.74
Rot. Bonds3

About 2-[bromo-(4-cyclohexylphenyl)methyl]oxane

2-[bromo-(4-cyclohexylphenyl)methyl]oxane (PubChem CID 63440343) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[bromo-(4-cyclohexylphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(4-cyclohexylphenyl)methyl]oxane
PubChem CID63440343
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name2-[bromo-(4-cyclohexylphenyl)methyl]oxane
SMILESBrC(c1ccc(C2CCCCC2)cc1)C1CCCCO1
InChIInChI=1S/C18H25BrO/c19-18(17-8-4-5-13-20-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h9-12,14,17-18H,1-8,13H2
InChIKeyJJEAVEVMSVDMSX-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
CID 63440389
2-[bromo-(4-propan-2-ylphenyl)methyl]oxolane
CID 61098410
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019928
(4-cyclohexylphenyl)-(1,4-dioxan-2-yl)methanamine
CID 62798687
2-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]oxolane
CID 61085309
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]oxolane
CID 61097079
N-[(4-cyclobutylphenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 116506194
5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096710
2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane
CID 80531717
2-[bromo-(5-chlorothiophen-2-yl)methyl]oxolane
CID 61096141
(4-cyclohexylphenyl)-(oxan-2-yl)methanone
CID 62212791

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-cyclohexylphenyl)methyl]oxane?
The IUPAC name of 2-[bromo-(4-cyclohexylphenyl)methyl]oxane (CID 63440343) is 2-[bromo-(4-cyclohexylphenyl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(4-cyclohexylphenyl)methyl]oxane?
The canonical SMILES for 2-[bromo-(4-cyclohexylphenyl)methyl]oxane is BrC(c1ccc(C2CCCCC2)cc1)C1CCCCO1.
What is the InChIKey of 2-[bromo-(4-cyclohexylphenyl)methyl]oxane?
The InChIKey is JJEAVEVMSVDMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c19-18(17-8-4-5-13-20-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h9-12,14,17-18H,1-8,13H2.
What are the key properties of 2-[bromo-(4-cyclohexylphenyl)methyl]oxane?
2-[bromo-(4-cyclohexylphenyl)methyl]oxane has a molecular weight of 337.30 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-cyclohexylphenyl)methyl]oxane is sourced from PubChem (CID 63440343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).