5-fluoro-2-nitrophenyl 2,6-difluorobenzoate

• ChemBase ID: 95329
• Molecular Formular: C13H6F3NO4
• Molecular Mass: 297.1862496
• Monoisotopic Mass: 297.02489234
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(=O)c1c(cccc1F)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)OC(=O)c1c(F)cccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H6F3NO4/c14-7-4-5-10(17(19)20)11(6-7)21-13(18)12-8(15)2-1-3-9(12)16/h1-6H
• InChIKey: VHFDBSYDHBQTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenyl 2,6-difluorobenzoate
• IUPAC Traditional name: 5-fluoro-2-nitrophenyl 2,6-difluorobenzoate
• Synonyms: 5-fluoro-2-nitrophenyl 2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD00275267
• PubChem SID: 162081979
• PubChem CID: 2779585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0027714
• LogD (pH = 7.4): 4.0027714
• Log P: 4.0027714
• Molar Refractivity: 65.8348 cm^3
• Polarizability: 23.764244 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true