1,1,1-trifluoro-3,3-diiodopropan-2-one

• ChemBase ID: 94125
• Molecular Formular: C3HF3I2O
• Molecular Mass: 363.8435896
• Monoisotopic Mass: 363.80689531
• SMILES: O=C(C(I)I)C(F)(F)F
• Canonical SMILES: IC(C(=O)C(F)(F)F)I
• InChI: InChI=1S/C3HF3I2O/c4-3(5,6)1(9)2(7)8/h2H
• InChIKey: TZNDOSTUAWYRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3,3-diiodopropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3,3-diiodopropan-2-one
• Synonyms: 1,1-Diiodo-3,3,3-trifluoroacetone; 3,3-Diiodo-1,1,1-trifluoroacetone

Database IDs

• MDL Number: MFCD09998067
• PubChem SID: 162080780
• PubChem CID: 10215643

CALCULATED PROPERTIES

• Acid pKa: 9.491795
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6581943
• LogD (pH = 7.4): 3.6547391
• Log P: 3.6582386
• Molar Refractivity: 42.8688 cm^3
• Polarizability: 17.37524 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable/Light Sensitive