2,3,5-trifluorobenzamide

• ChemBase ID: 8171
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1c(C(=O)N)c(F)c(F)cc1F
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)N)F
• InChI: InChI=1S/C7H4F3NO/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
• InChIKey: CHWOHKUVNHFOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluorobenzamide
• IUPAC Traditional name: 2,3,5-trifluorobenzamide
• Synonyms: 2,3,5-Trifluorobenzamide; 2,3,5-Trifluorobenzamide 97%

Database IDs

• CAS Number: 238403-46-8
• MDL Number: MFCD00061198
• PubChem SID: 160971478
• PubChem CID: 2776955

CALCULATED PROPERTIES

• Acid pKa: 11.638655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2519922
• LogD (pH = 7.4): 1.2520143
• Log P: 1.2519919
• Molar Refractivity: 35.7856 cm^3
• Polarizability: 12.612254 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false