3-acetamido-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 238554
• Molecular Formular: C10H8F3NO3
• Molecular Mass: 247.1706296
• Monoisotopic Mass: 247.04562778
• SMILES: C(c1cc(C(=O)O)cc(NC(=O)C)c1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H8F3NO3/c1-5(15)14-8-3-6(9(16)17)2-7(4-8)10(11,12)13/h2-4H,1H3,(H,14,15)(H,16,17)
• InChIKey: UEGUKMUUDSGPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-acetamido-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-acetamido-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD13475561
• PubChem SID: 164294464
• PubChem CID: 286848

CALCULATED PROPERTIES

• Acid pKa: 3.7856638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03034443
• LogD (pH = 7.4): -1.5225201
• Log P: 1.7463876
• Molar Refractivity: 54.1509 cm^3
• Polarizability: 18.968225 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%