4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane

C16H18ClFO2 — CID 62385727

IUPAC4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
SMILESFc1ccc(OCC2CCOCC2)c(C#CCCCl)c1
InChIInChI=1S/C16H18ClFO2/c17-8-2-1-3-14-11-15(18)4-5-16(14)20-12-13-6-9-19-10-7-13/h4-5,11,13H,2,6-10,12H2
InChIKeyWHRUWPARMKEAAD-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.61
Rot. Bonds4

About 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane

4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane (PubChem CID 62385727) has the molecular formula C16H18ClFO2 and a molecular weight of 296.77 g/mol. Its IUPAC name is 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
PubChem CID62385727
Molecular FormulaC16H18ClFO2
Molecular Weight296.77 g/mol
Exact Mass296.10
IUPAC Name4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
SMILESFc1ccc(OCC2CCOCC2)c(C#CCCCl)c1
InChIInChI=1S/C16H18ClFO2/c17-8-2-1-3-14-11-15(18)4-5-16(14)20-12-13-6-9-19-10-7-13/h4-5,11,13H,2,6-10,12H2
InChIKeyWHRUWPARMKEAAD-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.61
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 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane?
The IUPAC name of 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane (CID 62385727) is 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane.
What is the SMILES notation for 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane?
The canonical SMILES for 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane is Fc1ccc(OCC2CCOCC2)c(C#CCCCl)c1.
What is the InChIKey of 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane?
The InChIKey is WHRUWPARMKEAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO2/c17-8-2-1-3-14-11-15(18)4-5-16(14)20-12-13-6-9-19-10-7-13/h4-5,11,13H,2,6-10,12H2.
What are the key properties of 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane?
4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane has a molecular weight of 296.77 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane is sourced from PubChem (CID 62385727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).