4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane

C15H19Br3O — CID 79456086

IUPAC4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane
SMILESBrCC(CBr)(CC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H19Br3O/c16-10-15(11-17,9-12-5-7-19-8-6-12)13-1-3-14(18)4-2-13/h1-4,12H,5-11H2
InChIKeyWNSNRLMUMDKAPG-UHFFFAOYSA-N
MW455.03 g/mol
LogP5.29
Rot. Bonds5

About 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane

4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane (PubChem CID 79456086) has the molecular formula C15H19Br3O and a molecular weight of 455.03 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane
PubChem CID79456086
Molecular FormulaC15H19Br3O
Molecular Weight455.03 g/mol
Exact Mass451.90
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane
SMILESBrCC(CBr)(CC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H19Br3O/c16-10-15(11-17,9-12-5-7-19-8-6-12)13-1-3-14(18)4-2-13/h1-4,12H,5-11H2
InChIKeyWNSNRLMUMDKAPG-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.03
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane (CID 79456086) is 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane is BrCC(CBr)(CC1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane?
The InChIKey is WNSNRLMUMDKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br3O/c16-10-15(11-17,9-12-5-7-19-8-6-12)13-1-3-14(18)4-2-13/h1-4,12H,5-11H2.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane?
4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane has a molecular weight of 455.03 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane is sourced from PubChem (CID 79456086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).