2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane

C14H18BrClO2 — CID 112613783

IUPAC2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
SMILESClc1cccc(CBr)c1OCCCC1CCCO1
InChIInChI=1S/C14H18BrClO2/c15-10-11-4-1-7-13(16)14(11)18-9-3-6-12-5-2-8-17-12/h1,4,7,12H,2-3,5-6,8-10H2
InChIKeyBZOITUAKNSWJRI-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.57
Rot. Bonds6

About 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane

2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane (PubChem CID 112613783) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane.

Molecular Properties

Compound Name2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
PubChem CID112613783
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
SMILESClc1cccc(CBr)c1OCCCC1CCCO1
InChIInChI=1S/C14H18BrClO2/c15-10-11-4-1-7-13(16)14(11)18-9-3-6-12-5-2-8-17-12/h1,4,7,12H,2-3,5-6,8-10H2
InChIKeyBZOITUAKNSWJRI-UHFFFAOYSA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 112612609
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
CID 112614116
[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanamine
CID 112607668
N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 115953760
3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
2-[3-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 112615284
[3-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 65158689
1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene
CID 112613746
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
N-[[3-chloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115954695
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane?
The IUPAC name of 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane (CID 112613783) is 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane.
What is the SMILES notation for 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane?
The canonical SMILES for 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane is Clc1cccc(CBr)c1OCCCC1CCCO1.
What is the InChIKey of 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane?
The InChIKey is BZOITUAKNSWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c15-10-11-4-1-7-13(16)14(11)18-9-3-6-12-5-2-8-17-12/h1,4,7,12H,2-3,5-6,8-10H2.
What are the key properties of 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane?
2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane has a molecular weight of 333.65 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane is sourced from PubChem (CID 112613783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).