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

• ChemBase ID: 271715
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: [N+](=[N-])=NC1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)N=[N+]=[N-]
• InChI: 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
• InChIKey: PKFMWERNGBFMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-4-(4-fluorophenyl)oxane
• IUPAC Traditional name: 4-azido-4-(4-fluorophenyl)oxane
• Synonyms: 4-azido-4-(4-fluorophenyl)oxane

Database IDs

• MDL Number: MFCD18089414
• PubChem SID: 164327625
• PubChem CID: 50989432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9398515
• LogD (pH = 7.4): 1.9398515
• Log P: 2.0538971
• Molar Refractivity: 57.7479 cm^3
• Polarizability: 21.466988 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%