2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane

C9H11BrF2O2 — CID 59138031

IUPAC2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane
SMILESFC(F)(Br)C#CCOC1CCCCO1
InChIInChI=1S/C9H11BrF2O2/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8/h8H,1-2,4,6-7H2
InChIKeyZXTLDEDCBYMAMM-UHFFFAOYSA-N
MW269.08 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane

2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane (PubChem CID 59138031) has the molecular formula C9H11BrF2O2 and a molecular weight of 269.08 g/mol. Its IUPAC name is 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane.

Molecular Properties

Compound Name2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane
PubChem CID59138031
Molecular FormulaC9H11BrF2O2
Molecular Weight269.08 g/mol
Exact Mass267.99
IUPAC Name2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane
SMILESFC(F)(Br)C#CCOC1CCCCO1
InChIInChI=1S/C9H11BrF2O2/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8/h8H,1-2,4,6-7H2
InChIKeyZXTLDEDCBYMAMM-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane?
The IUPAC name of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane (CID 59138031) is 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane.
What is the SMILES notation for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane?
The canonical SMILES for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane is FC(F)(Br)C#CCOC1CCCCO1.
What is the InChIKey of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane?
The InChIKey is ZXTLDEDCBYMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2O2/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8/h8H,1-2,4,6-7H2.
What are the key properties of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane?
2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane has a molecular weight of 269.08 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane is sourced from PubChem (CID 59138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).