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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Related Compounds

CID 90147184
CID 90147184
CID 118399547
CID 118399547
CID 118440887
CID 118440887
CID 142704633
CID 142704633
CID 178096638
CID 178096638
CID 50989432
CID 50989432
CID 90736527
CID 90736527
CID 178096628
CID 178096628
CID 53387227
CID 53387227
CID 177387243
CID 177387243
CID 177440548
CID 177440548
CID 177446598
CID 177446598

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).