5-iodo-3-methyl-2-(trifluoroacetamido)benzoic acid

• ChemBase ID: 112974
• Molecular Formular: C10H7F3INO3
• Molecular Mass: 373.0671596
• Monoisotopic Mass: 372.94227575
• SMILES: c1(c(NC(=O)C(F)(F)F)c(cc(c1)I)C)C(=O)O
• Canonical SMILES: Ic1cc(C)c(c(c1)C(=O)O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C10H7F3INO3/c1-4-2-5(14)3-6(8(16)17)7(4)15-9(18)10(11,12)13/h2-3H,1H3,(H,15,18)(H,16,17)
• InChIKey: PCKCXZFFQJBJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-methyl-2-(trifluoroacetamido)benzoic acid
• IUPAC Traditional name: 5-iodo-3-methyl-2-(trifluoroacetamido)benzoic acid
• Synonyms: methyl 5-iodo-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]benzenecarboxylate

Database IDs

• MDL Number: MFCD12827837
• PubChem SID: 162097830
• PubChem CID: 59842967

CALCULATED PROPERTIES

• Acid pKa: 3.4069538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.012309
• LogD (pH = 7.4): 0.69191974
• Log P: 4.0932336
• Molar Refractivity: 67.5911 cm^3
• Polarizability: 24.490698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C

Product Information

• Purity: >95%