1,1,1-trifluoro-3-iodopropan-2-one

• ChemBase ID: 94103
• Molecular Formular: C3H2F3IO
• Molecular Mass: 237.9470596
• Monoisotopic Mass: 237.91024734
• SMILES: O=C(C(F)(F)F)CI
• Canonical SMILES: ICC(=O)C(F)(F)F
• InChI: InChI=1S/C3H2F3IO/c4-3(5,6)2(8)1-7/h1H2
• InChIKey: HUZDFTLSPONZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodopropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodopropan-2-one
• Synonyms: 1-Iodo-3,3,3-trifluoroacetone; 3-Iodo-1,1,1-trifluoroacetone

Database IDs

• MDL Number: MFCD09998066
• PubChem SID: 162080758
• PubChem CID: 10214561

CALCULATED PROPERTIES

• Acid pKa: 11.438174
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1841688
• LogD (pH = 7.4): 2.1841297
• Log P: 2.1841693
• Molar Refractivity: 30.2888 cm^3
• Polarizability: 11.78475 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Light Sensitive