2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane

C16H19FO — CID 166548149

IUPAC2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane
SMILESCC(C)c1cc(F)cc(C#CC2(C)CCCO2)c1
InChIInChI=1S/C16H19FO/c1-12(2)14-9-13(10-15(17)11-14)5-7-16(3)6-4-8-18-16/h9-12H,4,6,8H2,1-3H3
InChIKeyIFAIRJVBWUAJAQ-UHFFFAOYSA-N
MW246.32 g/mol
LogP3.87
Rot. Bonds1

About 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane

2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane (PubChem CID 166548149) has the molecular formula C16H19FO and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane.

Molecular Properties

Compound Name2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane
PubChem CID166548149
Molecular FormulaC16H19FO
Molecular Weight246.32 g/mol
Exact Mass246.14
IUPAC Name2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane
SMILESCC(C)c1cc(F)cc(C#CC2(C)CCCO2)c1
InChIInChI=1S/C16H19FO/c1-12(2)14-9-13(10-15(17)11-14)5-7-16(3)6-4-8-18-16/h9-12H,4,6,8H2,1-3H3
InChIKeyIFAIRJVBWUAJAQ-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane?
The IUPAC name of 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane (CID 166548149) is 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane.
What is the SMILES notation for 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane?
The canonical SMILES for 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane is CC(C)c1cc(F)cc(C#CC2(C)CCCO2)c1.
What is the InChIKey of 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane?
The InChIKey is IFAIRJVBWUAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO/c1-12(2)14-9-13(10-15(17)11-14)5-7-16(3)6-4-8-18-16/h9-12H,4,6,8H2,1-3H3.
What are the key properties of 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane?
2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane has a molecular weight of 246.32 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-5-propan-2-ylphenyl)ethynyl]-2-methyloxolane is sourced from PubChem (CID 166548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).