4-azido-4-(4-fluorophenyl)oxane

C11H12FN3O — CID 50989432

IUPAC4-azido-4-(4-fluorophenyl)oxane
SMILES[N-]=[N+]=NC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C11H12FN3O/c12-10-3-1-9(2-4-10)11(14-15-13)5-7-16-8-6-11/h1-4H,5-8H2
InChIKeyPKFMWERNGBFMKQ-UHFFFAOYSA-N
MW221.23 g/mol
LogP3.14
Rot. Bonds2

About 4-azido-4-(4-fluorophenyl)oxane

4-azido-4-(4-fluorophenyl)oxane (PubChem CID 50989432) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-azido-4-(4-fluorophenyl)oxane.

Molecular Properties

Compound Name4-azido-4-(4-fluorophenyl)oxane
PubChem CID50989432
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name4-azido-4-(4-fluorophenyl)oxane
SMILES[N-]=[N+]=NC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C11H12FN3O/c12-10-3-1-9(2-4-10)11(14-15-13)5-7-16-8-6-11/h1-4H,5-8H2
InChIKeyPKFMWERNGBFMKQ-UHFFFAOYSA-N
XLogP3.14
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-azido-4-(4-fluorophenyl)oxane?
The IUPAC name of 4-azido-4-(4-fluorophenyl)oxane (CID 50989432) is 4-azido-4-(4-fluorophenyl)oxane.
What is the SMILES notation for 4-azido-4-(4-fluorophenyl)oxane?
The canonical SMILES for 4-azido-4-(4-fluorophenyl)oxane is [N-]=[N+]=NC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-azido-4-(4-fluorophenyl)oxane?
The InChIKey is PKFMWERNGBFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-10-3-1-9(2-4-10)11(14-15-13)5-7-16-8-6-11/h1-4H,5-8H2.
What are the key properties of 4-azido-4-(4-fluorophenyl)oxane?
4-azido-4-(4-fluorophenyl)oxane has a molecular weight of 221.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-4-(4-fluorophenyl)oxane is sourced from PubChem (CID 50989432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).