3-fluoro-4-(trifluoromethyl)benzamide

• ChemBase ID: 7418
• Molecular Formular: C8H5F4NO
• Molecular Mass: 207.1250128
• Monoisotopic Mass: 207.03072667
• SMILES: c1c(c(cc(c1)C(=O)N)F)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NO/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: LGDDDQBFEWZCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)benzamide
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzamide 97%; 3-Fluoro-4-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 247170-27-0
• MDL Number: MFCD00236277
• PubChem SID: 160970725
• PubChem CID: 2737543

CALCULATED PROPERTIES

• Acid pKa: 13.633508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8444365
• LogD (pH = 7.4): 1.8444368
• Log P: 1.8444365
• Molar Refractivity: 41.3265 cm^3
• Polarizability: 14.395878 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%