3-bromo-5-fluorooxane

C5H8BrFO — CID 173019497

IUPAC3-bromo-5-fluorooxane
SMILESFC1COCC(Br)C1
InChIInChI=1S/C5H8BrFO/c6-4-1-5(7)3-8-2-4/h4-5H,1-3H2
InChIKeyVCOZKDZBGSHEPB-UHFFFAOYSA-N
MW183.02 g/mol
LogP1.51
Rot. Bonds

About 3-bromo-5-fluorooxane

3-bromo-5-fluorooxane (PubChem CID 173019497) has the molecular formula C5H8BrFO and a molecular weight of 183.02 g/mol. Its IUPAC name is 3-bromo-5-fluorooxane.

Molecular Properties

Compound Name3-bromo-5-fluorooxane
PubChem CID173019497
Molecular FormulaC5H8BrFO
Molecular Weight183.02 g/mol
Exact Mass181.97
IUPAC Name3-bromo-5-fluorooxane
SMILESFC1COCC(Br)C1
InChIInChI=1S/C5H8BrFO/c6-4-1-5(7)3-8-2-4/h4-5H,1-3H2
InChIKeyVCOZKDZBGSHEPB-UHFFFAOYSA-N
XLogP1.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-5-fluorooxane?
The IUPAC name of 3-bromo-5-fluorooxane (CID 173019497) is 3-bromo-5-fluorooxane.
What is the SMILES notation for 3-bromo-5-fluorooxane?
The canonical SMILES for 3-bromo-5-fluorooxane is FC1COCC(Br)C1.
What is the InChIKey of 3-bromo-5-fluorooxane?
The InChIKey is VCOZKDZBGSHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrFO/c6-4-1-5(7)3-8-2-4/h4-5H,1-3H2.
What are the key properties of 3-bromo-5-fluorooxane?
3-bromo-5-fluorooxane has a molecular weight of 183.02 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluorooxane is sourced from PubChem (CID 173019497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).