2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane

C18H17F2N3O2 — CID 177496232

IUPAC2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17F2N3O2/c19-15-5-1-13(2-6-15)18(22-23-21,11-17-12-24-9-10-25-17)14-3-7-16(20)8-4-14/h1-8,17H,9-12H2
InChIKeyUEYDLNOQECSBQD-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane

2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane (PubChem CID 177496232) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane
PubChem CID177496232
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17F2N3O2/c19-15-5-1-13(2-6-15)18(22-23-21,11-17-12-24-9-10-25-17)14-3-7-16(20)8-4-14/h1-8,17H,9-12H2
InChIKeyUEYDLNOQECSBQD-UHFFFAOYSA-N
XLogP4.32
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane?
The IUPAC name of 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane (CID 177496232) is 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane?
The canonical SMILES for 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane is [N-]=[N+]=NC(CC1COCCO1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane?
The InChIKey is UEYDLNOQECSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-15-5-1-13(2-6-15)18(22-23-21,11-17-12-24-9-10-25-17)14-3-7-16(20)8-4-14/h1-8,17H,9-12H2.
What are the key properties of 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane?
2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane has a molecular weight of 345.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azido-2,2-bis(4-fluorophenyl)ethyl]-1,4-dioxane is sourced from PubChem (CID 177496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).