N-[4-iodo-2-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 66047
• Molecular Formular: C9H7F3INO2
• Molecular Mass: 345.0570596
• Monoisotopic Mass: 344.94736113
• SMILES: C(Oc1c(NC(=O)C)ccc(c1)I)(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1OC(F)(F)F)I
• InChI: InChI=1S/C9H7F3INO2/c1-5(15)14-7-3-2-6(13)4-8(7)16-9(10,11)12/h2-4H,1H3,(H,14,15)
• InChIKey: VKFCCXQAJIOELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-iodo-2-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-iodo-2-(trifluoromethoxy)phenyl]acetamide
• Synonyms: N-[4-Iodo-2-(trifluoromethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD06408815
• PubChem SID: 162031786
• PubChem CID: 66545119

CALCULATED PROPERTIES

• Acid pKa: 12.383051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5710123
• LogD (pH = 7.4): 3.571008
• Log P: 3.5710123
• Molar Refractivity: 57.3538 cm^3
• Polarizability: 22.776003 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%