4-[(2-bromo-4-fluorophenoxy)methyl]oxane

C12H14BrFO2 — CID 62386233

IUPAC4-[(2-bromo-4-fluorophenoxy)methyl]oxane
SMILESFc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H14BrFO2/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyYNGYXZKVACURID-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.39
Rot. Bonds3

About 4-[(2-bromo-4-fluorophenoxy)methyl]oxane

4-[(2-bromo-4-fluorophenoxy)methyl]oxane (PubChem CID 62386233) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenoxy)methyl]oxane
PubChem CID62386233
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name4-[(2-bromo-4-fluorophenoxy)methyl]oxane
SMILESFc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H14BrFO2/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyYNGYXZKVACURID-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]oxane?
The IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]oxane (CID 62386233) is 4-[(2-bromo-4-fluorophenoxy)methyl]oxane.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenoxy)methyl]oxane?
The canonical SMILES for 4-[(2-bromo-4-fluorophenoxy)methyl]oxane is Fc1ccc(OCC2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenoxy)methyl]oxane?
The InChIKey is YNGYXZKVACURID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[(2-bromo-4-fluorophenoxy)methyl]oxane?
4-[(2-bromo-4-fluorophenoxy)methyl]oxane has a molecular weight of 289.14 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenoxy)methyl]oxane is sourced from PubChem (CID 62386233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).