2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide

• ChemBase ID: 94744
• Molecular Formular: C10H5F6NO2
• Molecular Mass: 285.1426192
• Monoisotopic Mass: 285.02244773
• SMILES: FC(c1cc(cc(c1)C(=O)C(=O)N)C(F)(F)F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C10H5F6NO2/c11-9(12,13)5-1-4(7(18)8(17)19)2-6(3-5)10(14,15)16/h1-3H,(H2,17,19)
• InChIKey: UNYQKKSXPJEHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetamide
• Synonyms: 3,5-Bis(trifluoromethyl)phenylglyoxyamide 98%

Database IDs

• MDL Number: MFCD04972684
• PubChem SID: 162081398
• PubChem CID: 40427086

CALCULATED PROPERTIES

• Acid pKa: 10.38251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.439247
• LogD (pH = 7.4): 2.4396448
• Log P: 2.439242
• Molar Refractivity: 52.0253 cm^3
• Polarizability: 18.319742 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant