2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane

C12H11FO2 — CID 87674655

IUPAC2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane
SMILESC#Cc1ccc(C2OCCCO2)cc1F
InChIInChI=1S/C12H11FO2/c1-2-9-4-5-10(8-11(9)13)12-14-6-3-7-15-12/h1,4-5,8,12H,3,6-7H2
InChIKeyAMTCXLDABMTCPJ-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.24
Rot. Bonds1

About 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane

2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane (PubChem CID 87674655) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane
PubChem CID87674655
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane
SMILESC#Cc1ccc(C2OCCCO2)cc1F
InChIInChI=1S/C12H11FO2/c1-2-9-4-5-10(8-11(9)13)12-14-6-3-7-15-12/h1,4-5,8,12H,3,6-7H2
InChIKeyAMTCXLDABMTCPJ-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-ethynyl-3-fluorophenyl)-1,3-dioxane?
The IUPAC name of 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane (CID 87674655) is 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane is C#Cc1ccc(C2OCCCO2)cc1F.
What is the InChIKey of 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane?
The InChIKey is AMTCXLDABMTCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-2-9-4-5-10(8-11(9)13)12-14-6-3-7-15-12/h1,4-5,8,12H,3,6-7H2.
What are the key properties of 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane?
2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane has a molecular weight of 206.22 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-3-fluorophenyl)-1,3-dioxane is sourced from PubChem (CID 87674655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).