2,3-difluorophenyl 4-iodobenzoate

• ChemBase ID: 94413
• Molecular Formular: C13H7F2IO2
• Molecular Mass: 360.0947564
• Monoisotopic Mass: 359.9458839
• SMILES: O(c1cccc(c1F)F)C(=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)Oc1cccc(c1F)F
• InChI: InChI=1S/C13H7F2IO2/c14-10-2-1-3-11(12(10)15)18-13(17)8-4-6-9(16)7-5-8/h1-7H
• InChIKey: HVBNYJIOFIEAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorophenyl 4-iodobenzoate
• IUPAC Traditional name: 2,3-difluorophenyl 4-iodobenzoate
• Synonyms: 2,3-Difluorophenyl 4-iodobenzoate

Database IDs

• MDL Number: MFCD09258925
• PubChem SID: 162081067
• PubChem CID: 26985095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8490295
• LogD (pH = 7.4): 4.8490295
• Log P: 4.8490295
• Molar Refractivity: 71.6562 cm^3
• Polarizability: 27.217855 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true