methyl 5-iodo-3-methyl-2-(trifluoroacetamido)benzoate

• ChemBase ID: 45070
• Molecular Formular: C11H9F3INO3
• Molecular Mass: 387.0937396
• Monoisotopic Mass: 386.95792581
• SMILES: c1(c(NC(=O)C(F)(F)F)c(cc(c1)I)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(I)cc(c1NC(=O)C(F)(F)F)C
• InChI: InChI=1S/C11H9F3INO3/c1-5-3-6(15)4-7(9(17)19-2)8(5)16-10(18)11(12,13)14/h3-4H,1-2H3,(H,16,18)
• InChIKey: ZZWIPONZAKKGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-3-methyl-2-(trifluoroacetamido)benzoate
• IUPAC Traditional name: methyl 5-iodo-3-methyl-2-(trifluoroacetamido)benzoate
• Synonyms: Methyl 5-iodo-3-methyl-2-[(2,2,2-trifluoroacetyl)-amino]benzenecarboxylate; 5-Iodo-3-(methoxycarbonyl)-2-[(trifluoroacetyl)amino]toluene; Methyl 5-iodo-3-methyl-2-[(trifluoroacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD12827837
• PubChem SID: 162049833
• PubChem CID: 45588366

CALCULATED PROPERTIES

• Acid pKa: 9.932326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.439112
• LogD (pH = 7.4): 4.437918
• Log P: 4.4391274
• Molar Refractivity: 72.3602 cm^3
• Polarizability: 26.456432 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%