2-(4-fluorophenyl)-2-oxoethyl 2-azidobenzoate

• ChemBase ID: 95663
• Molecular Formular: C15H10FN3O3
• Molecular Mass: 299.2566032
• Monoisotopic Mass: 299.07061942
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)F
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H10FN3O3/c16-11-7-5-10(6-8-11)14(20)9-22-15(21)12-3-1-2-4-13(12)18-19-17/h1-8H,9H2
• InChIKey: SOIUXOMGEOHXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-oxoethyl 2-azidobenzoate
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-oxoethyl 2-azidobenzoate
• Synonyms: 2-(4-fluorophenyl)-2-oxoethyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD01570034
• PubChem SID: 162082312
• PubChem CID: 2780196

CALCULATED PROPERTIES

• Acid pKa: 4.44049
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.668307
• LogD (pH = 7.4): 3.6581137
• Log P: 3.7720168
• Molar Refractivity: 78.489 cm^3
• Polarizability: 28.22158 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true