2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane

C13H15BrF2O2 — CID 103135410

IUPAC2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
SMILESCC1CCC(COc2c(F)cc(CBr)cc2F)O1
InChIInChI=1S/C13H15BrF2O2/c1-8-2-3-10(18-8)7-17-13-11(15)4-9(6-14)5-12(13)16/h4-5,8,10H,2-3,6-7H2,1H3
InChIKeyOLBODYCNXASXHJ-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.81
Rot. Bonds4

About 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane

2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane (PubChem CID 103135410) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
PubChem CID103135410
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
SMILESCC1CCC(COc2c(F)cc(CBr)cc2F)O1
InChIInChI=1S/C13H15BrF2O2/c1-8-2-3-10(18-8)7-17-13-11(15)4-9(6-14)5-12(13)16/h4-5,8,10H,2-3,6-7H2,1H3
InChIKeyOLBODYCNXASXHJ-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.81
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

N-[[3,5-difluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
CID 103133316
2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane
CID 103135379
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
CID 116522401
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898787
[3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanol
CID 107690882
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
2-[(5-fluoro-2-methylphenoxy)methyl]-5-methyloxolane
CID 103141088
3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103143092
trifluoro-[5-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135573
1-[3,5-dimethyl-4-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane?
The IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane (CID 103135410) is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane.
What is the SMILES notation for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane?
The canonical SMILES for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane is CC1CCC(COc2c(F)cc(CBr)cc2F)O1.
What is the InChIKey of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane?
The InChIKey is OLBODYCNXASXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-8-2-3-10(18-8)7-17-13-11(15)4-9(6-14)5-12(13)16/h4-5,8,10H,2-3,6-7H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane?
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane has a molecular weight of 321.16 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane is sourced from PubChem (CID 103135410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).