4-iodophenyl 4-fluorobenzoate

• ChemBase ID: 94409
• Molecular Formular: C13H8FIO2
• Molecular Mass: 342.1042932
• Monoisotopic Mass: 341.95530572
• SMILES: O(c1ccc(cc1)I)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Oc1ccc(cc1)I
• InChI: InChI=1S/C13H8FIO2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H
• InChIKey: OPVSRGOGMBSZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodophenyl 4-fluorobenzoate
• IUPAC Traditional name: 4-iodophenyl 4-fluorobenzoate
• Synonyms: 4-Iodophenyl 4-fluorobenzoate

Database IDs

• MDL Number: MFCD01136558
• PubChem SID: 162081063
• PubChem CID: 17086583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7063274
• LogD (pH = 7.4): 4.7063274
• Log P: 4.7063274
• Molar Refractivity: 71.4398 cm^3
• Polarizability: 27.364248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true