4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane

C13H16BrFO2 — CID 55035749

IUPAC4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane
SMILESFc1ccc(C(CBr)OC2CCOCC2)cc1
InChIInChI=1S/C13H16BrFO2/c14-9-13(10-1-3-11(15)4-2-10)17-12-5-7-16-8-6-12/h1-4,12-13H,5-9H2
InChIKeyYQDZYDIERAHFLQ-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane

4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane (PubChem CID 55035749) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane.

Molecular Properties

Compound Name4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane
PubChem CID55035749
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane
SMILESFc1ccc(C(CBr)OC2CCOCC2)cc1
InChIInChI=1S/C13H16BrFO2/c14-9-13(10-1-3-11(15)4-2-10)17-12-5-7-16-8-6-12/h1-4,12-13H,5-9H2
InChIKeyYQDZYDIERAHFLQ-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane?
The IUPAC name of 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane (CID 55035749) is 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane.
What is the SMILES notation for 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane?
The canonical SMILES for 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane is Fc1ccc(C(CBr)OC2CCOCC2)cc1.
What is the InChIKey of 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane?
The InChIKey is YQDZYDIERAHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c14-9-13(10-1-3-11(15)4-2-10)17-12-5-7-16-8-6-12/h1-4,12-13H,5-9H2.
What are the key properties of 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane?
4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane has a molecular weight of 303.17 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-1-(4-fluorophenyl)ethoxy]oxane is sourced from PubChem (CID 55035749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).