4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane

C13H16BrClO2 — CID 114774451

IUPAC4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane
SMILESClc1ccc(COC2(CBr)CCOCC2)cc1
InChIInChI=1S/C13H16BrClO2/c14-10-13(5-7-16-8-6-13)17-9-11-1-3-12(15)4-2-11/h1-4H,5-10H2
InChIKeyWUYBLPVJMGQMJS-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.80
Rot. Bonds4

About 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane

4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane (PubChem CID 114774451) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane
PubChem CID114774451
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane
SMILESClc1ccc(COC2(CBr)CCOCC2)cc1
InChIInChI=1S/C13H16BrClO2/c14-10-13(5-7-16-8-6-13)17-9-11-1-3-12(15)4-2-11/h1-4H,5-10H2
InChIKeyWUYBLPVJMGQMJS-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane
CID 65124429
[4-[(4-fluorophenyl)methoxy]oxan-4-yl]methanamine
CID 65051707
4-(iodomethyl)-4-[(4-methoxyphenyl)methoxy]oxane
CID 114773658
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
(3-phenylmethoxyoxolan-3-yl)methanamine
CID 115025185
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
4-(bromomethyl)-4-pentoxyoxane
CID 114773694
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-chlorobenzene
CID 66049339
3-[(4-chlorophenyl)methyl]oxolan-3-amine
CID 65019655
1-[1-[(4-chlorophenyl)methoxy]-4-propylcyclohexyl]-N-methylmethanamine
CID 65124555
4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
CID 145466790
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane (CID 114774451) is 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane is Clc1ccc(COC2(CBr)CCOCC2)cc1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane?
The InChIKey is WUYBLPVJMGQMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c14-10-13(5-7-16-8-6-13)17-9-11-1-3-12(15)4-2-11/h1-4H,5-10H2.
What are the key properties of 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane?
4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane has a molecular weight of 319.63 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane is sourced from PubChem (CID 114774451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).