3,4,5-trifluorophenyl 4-iodobenzoate

• ChemBase ID: 94415
• Molecular Formular: C13H6F3IO2
• Molecular Mass: 378.0852196
• Monoisotopic Mass: 377.93646209
• SMILES: O(c1cc(c(c(c1)F)F)F)C(=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)Oc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H6F3IO2/c14-10-5-9(6-11(15)12(10)16)19-13(18)7-1-3-8(17)4-2-7/h1-6H
• InChIKey: LGGHSNKLIOHNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorophenyl 4-iodobenzoate
• IUPAC Traditional name: 3,4,5-trifluorophenyl 4-iodobenzoate
• Synonyms: 4-Iodophenyl 3,4,5-trifluorobenzoate

Database IDs

• MDL Number: MFCD09258927
• PubChem SID: 162081069
• PubChem CID: 26985099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9917316
• LogD (pH = 7.4): 4.9917316
• Log P: 4.9917316
• Molar Refractivity: 71.8726 cm^3
• Polarizability: 27.105854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true