2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane

C13H16BrFO2 — CID 112614015

IUPAC2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
SMILESFc1cccc(CBr)c1OCC1CCCCO1
InChIInChI=1S/C13H16BrFO2/c14-8-10-4-3-6-12(15)13(10)17-9-11-5-1-2-7-16-11/h3-4,6,11H,1-2,5,7-9H2
InChIKeyLBZUQNDTXUTAFG-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.67
Rot. Bonds4

About 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane

2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane (PubChem CID 112614015) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
PubChem CID112614015
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
SMILESFc1cccc(CBr)c1OCC1CCCCO1
InChIInChI=1S/C13H16BrFO2/c14-8-10-4-3-6-12(15)13(10)17-9-11-5-1-2-7-16-11/h3-4,6,11H,1-2,5,7-9H2
InChIKeyLBZUQNDTXUTAFG-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.67
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

2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]oxolane
CID 112613634
1-[3-fluoro-2-(oxan-2-ylmethoxy)phenyl]butan-2-amine
CID 115958795
1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 61392575
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
CID 43592015
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
2-[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]ethanamine
CID 60904835
2-[(2-fluorophenyl)methyl]oxane
CID 20724373
2-methyl-N-[[3-methyl-2-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115954254
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
2-[3-ethoxy-2-(oxan-2-ylmethoxy)phenyl]ethanamine
CID 60904856
2-[3-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 112615284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane?
The IUPAC name of 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane (CID 112614015) is 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane.
What is the SMILES notation for 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane?
The canonical SMILES for 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane is Fc1cccc(CBr)c1OCC1CCCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane?
The InChIKey is LBZUQNDTXUTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c14-8-10-4-3-6-12(15)13(10)17-9-11-5-1-2-7-16-11/h3-4,6,11H,1-2,5,7-9H2.
What are the key properties of 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane?
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane has a molecular weight of 303.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane is sourced from PubChem (CID 112614015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).