2-(2-azido-3,4-difluorophenyl)-1,3-dioxole

C9H5F2N3O2 — CID 141475631

IUPAC2-(2-azido-3,4-difluorophenyl)-1,3-dioxole
SMILES[N-]=[N+]=Nc1c(C2OC=CO2)ccc(F)c1F
InChIInChI=1S/C9H5F2N3O2/c10-6-2-1-5(9-15-3-4-16-9)8(7(6)11)13-14-12/h1-4,9H
InChIKeyBEUKHKSSLDJQRT-UHFFFAOYSA-N
MW225.15 g/mol
LogP3.42
Rot. Bonds2

About 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole

2-(2-azido-3,4-difluorophenyl)-1,3-dioxole (PubChem CID 141475631) has the molecular formula C9H5F2N3O2 and a molecular weight of 225.15 g/mol. Its IUPAC name is 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(2-azido-3,4-difluorophenyl)-1,3-dioxole
PubChem CID141475631
Molecular FormulaC9H5F2N3O2
Molecular Weight225.15 g/mol
Exact Mass225.03
IUPAC Name2-(2-azido-3,4-difluorophenyl)-1,3-dioxole
SMILES[N-]=[N+]=Nc1c(C2OC=CO2)ccc(F)c1F
InChIInChI=1S/C9H5F2N3O2/c10-6-2-1-5(9-15-3-4-16-9)8(7(6)11)13-14-12/h1-4,9H
InChIKeyBEUKHKSSLDJQRT-UHFFFAOYSA-N
XLogP3.42
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 53.42
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-3,4-difluorophenyl)-1,3-dioxole?
The IUPAC name of 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole (CID 141475631) is 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole.
What is the SMILES notation for 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole?
The canonical SMILES for 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole is [N-]=[N+]=Nc1c(C2OC=CO2)ccc(F)c1F.
What is the InChIKey of 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole?
The InChIKey is BEUKHKSSLDJQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O2/c10-6-2-1-5(9-15-3-4-16-9)8(7(6)11)13-14-12/h1-4,9H.
What are the key properties of 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole?
2-(2-azido-3,4-difluorophenyl)-1,3-dioxole has a molecular weight of 225.15 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-3,4-difluorophenyl)-1,3-dioxole is sourced from PubChem (CID 141475631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).