2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane

C13H16BrClO2 — CID 103135384

IUPAC2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane
SMILESCC1CCC(COc2c(Br)cccc2CCl)O1
InChIInChI=1S/C13H16BrClO2/c1-9-5-6-11(17-9)8-16-13-10(7-15)3-2-4-12(13)14/h2-4,9,11H,5-8H2,1H3
InChIKeyPEGQTMGBVQTQQB-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.13
Rot. Bonds4

About 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane

2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane (PubChem CID 103135384) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane
PubChem CID103135384
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane
SMILESCC1CCC(COc2c(Br)cccc2CCl)O1
InChIInChI=1S/C13H16BrClO2/c1-9-5-6-11(17-9)8-16-13-10(7-15)3-2-4-12(13)14/h2-4,9,11H,5-8H2,1H3
InChIKeyPEGQTMGBVQTQQB-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 103133008
2-[[3-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135320
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
N-[[2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 103132821
1-[3-ethoxy-2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-2-amine
CID 103136606
2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 107597405
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
1-[3-methoxy-2-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136601
2-methyl-5-[(2-methylphenoxy)methyl]oxolane
CID 103141002
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 107077325

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane?
The IUPAC name of 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane (CID 103135384) is 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane.
What is the SMILES notation for 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane?
The canonical SMILES for 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane is CC1CCC(COc2c(Br)cccc2CCl)O1.
What is the InChIKey of 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane?
The InChIKey is PEGQTMGBVQTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-9-5-6-11(17-9)8-16-13-10(7-15)3-2-4-12(13)14/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane?
2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane has a molecular weight of 319.63 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane is sourced from PubChem (CID 103135384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).