4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane

C13H15Br2ClO — CID 81474108

IUPAC4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
SMILESCc1cc(Br)c(C(Cl)C2CCOCC2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-8-6-12(15)10(7-11(8)14)13(16)9-2-4-17-5-3-9/h6-7,9,13H,2-5H2,1H3
InChIKeyLZRMGLLCONTNAR-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.23
Rot. Bonds2

About 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane

4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane (PubChem CID 81474108) has the molecular formula C13H15Br2ClO and a molecular weight of 382.52 g/mol. Its IUPAC name is 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
PubChem CID81474108
Molecular FormulaC13H15Br2ClO
Molecular Weight382.52 g/mol
Exact Mass379.92
IUPAC Name4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
SMILESCc1cc(Br)c(C(Cl)C2CCOCC2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-8-6-12(15)10(7-11(8)14)13(16)9-2-4-17-5-3-9/h6-7,9,13H,2-5H2,1H3
InChIKeyLZRMGLLCONTNAR-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.23
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-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62905002
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
CID 81473459
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
CID 114097149
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
CID 62906748
3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
CID 61276891
2-cyclohexyl-1-(2,5-dibromo-4-methylphenyl)ethanamine
CID 81473835
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
CID 81472980

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The IUPAC name of 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane (CID 81474108) is 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane.
What is the SMILES notation for 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The canonical SMILES for 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane is Cc1cc(Br)c(C(Cl)C2CCOCC2)cc1Br.
What is the InChIKey of 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The InChIKey is LZRMGLLCONTNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2ClO/c1-8-6-12(15)10(7-11(8)14)13(16)9-2-4-17-5-3-9/h6-7,9,13H,2-5H2,1H3.
What are the key properties of 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane has a molecular weight of 382.52 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane is sourced from PubChem (CID 81474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).