5-fluoro-2-nitrophenyl 2-fluorobenzoate

• ChemBase ID: 95328
• Molecular Formular: C13H7F2NO4
• Molecular Mass: 279.1957864
• Monoisotopic Mass: 279.03431415
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(=O)c1ccccc1F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)OC(=O)c1ccccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H7F2NO4/c14-8-5-6-11(16(18)19)12(7-8)20-13(17)9-3-1-2-4-10(9)15/h1-7H
• InChIKey: RQLNGQUFVJJLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenyl 2-fluorobenzoate
• IUPAC Traditional name: 5-fluoro-2-nitrophenyl 2-fluorobenzoate
• Synonyms: 5-fluoro-2-nitrophenyl 2-fluorobenzoate

Database IDs

• MDL Number: MFCD00828664
• PubChem SID: 162081978
• PubChem CID: 2779582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8600693
• LogD (pH = 7.4): 3.8600693
• Log P: 3.8600693
• Molar Refractivity: 65.6184 cm^3
• Polarizability: 23.911718 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true