2,6-bis(trifluoromethyl)benzamide

• ChemBase ID: 93415
• Molecular Formular: C9H5F6NO
• Molecular Mass: 257.1325192
• Monoisotopic Mass: 257.02753311
• SMILES: FC(c1c(c(ccc1)C(F)(F)F)C(=O)N)(F)F
• Canonical SMILES: NC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NO/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H2,16,17)
• InChIKey: ISZYCEXDHGPJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)benzamide
• Synonyms: 2,6-Bis(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD00656649
• PubChem SID: 162080100
• PubChem CID: 704342

CALCULATED PROPERTIES

• Acid pKa: 12.9077215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.579583
• LogD (pH = 7.4): 2.5795844
• Log P: 2.5795832
• Molar Refractivity: 47.0838 cm^3
• Polarizability: 16.179058 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant