2-methyl-6-(trifluoroacetamido)benzoic acid

• ChemBase ID: 101020
• Molecular Formular: C10H8F3NO3
• Molecular Mass: 247.1706296
• Monoisotopic Mass: 247.04562778
• SMILES: c1(c(NC(=O)C(F)(F)F)cccc1C)C(=O)O
• Canonical SMILES: O=C(C(F)(F)F)Nc1cccc(c1C(=O)O)C
• InChI: InChI=1S/C10H8F3NO3/c1-5-3-2-4-6(7(5)8(15)16)14-9(17)10(11,12)13/h2-4H,1H3,(H,14,17)(H,15,16)
• InChIKey: DMUDYGKPQIEHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoroacetamido)benzoic acid
• IUPAC Traditional name: 2-methyl-6-(trifluoroacetamido)benzoic acid
• Synonyms: 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid

Database IDs

• CAS Number: 219865-79-9
• MDL Number: MFCD00117663
• PubChem SID: 162087152
• PubChem CID: 2800113

CALCULATED PROPERTIES

• Acid pKa: 3.4304156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1058258
• LogD (pH = 7.4): -0.23092535
• Log P: 3.1642892
• Molar Refractivity: 54.2286 cm^3
• Polarizability: 18.920843 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%