2,2,2-trifluoro-1-(4-iodophenyl)ethan-1-one

• ChemBase ID: 813101
• Molecular Formular: C8H4F3IO
• Molecular Mass: 300.0164396
• Monoisotopic Mass: 299.92589741
• SMILES: C(=O)(C(F)(F)F)c1ccc(cc1)I
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)I
• InChI: InChI=1S/C8H4F3IO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H
• InChIKey: GCWVQAKIKOQSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-iodophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-iodophenyl)ethanone
• Synonyms: 2,2,2-TRIFLUORO-1-(4-IODO-PHENYL)-ETHANONE

Database IDs

• CAS Number: 23516-84-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5921664
• LogD (pH = 7.4): 3.5921664
• Log P: 3.5921664
• Molar Refractivity: 50.8335 cm^3
• Polarizability: 19.0355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%