3,5-difluorophenyl 4-iodobenzoate

• ChemBase ID: 94412
• Molecular Formular: C13H7F2IO2
• Molecular Mass: 360.0947564
• Monoisotopic Mass: 359.9458839
• SMILES: O(c1cc(cc(c1)F)F)C(=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)Oc1cc(F)cc(c1)F
• InChI: InChI=1S/C13H7F2IO2/c14-9-5-10(15)7-12(6-9)18-13(17)8-1-3-11(16)4-2-8/h1-7H
• InChIKey: YLSCQJIENBZBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorophenyl 4-iodobenzoate
• IUPAC Traditional name: 3,5-difluorophenyl 4-iodobenzoate
• Synonyms: 4-Iodophenyl 3,5,-difluorobenzoate

Database IDs

• MDL Number: MFCD09258924
• PubChem SID: 162081066
• PubChem CID: 26985093

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: 27.219591 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true