2,4,6-tris(trifluoromethyl)benzamide

• ChemBase ID: 93393
• Molecular Formular: C10H4F9NO
• Molecular Mass: 325.1304888
• Monoisotopic Mass: 325.01491773
• SMILES: FC(c1c(c(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N)(F)F
• Canonical SMILES: NC(=O)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F9NO/c11-8(12,13)3-1-4(9(14,15)16)6(7(20)21)5(2-3)10(17,18)19/h1-2H,(H2,20,21)
• InChIKey: JULXQCOKFJQXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tris(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,4,6-tris(trifluoromethyl)benzamide
• Synonyms: 2,4,6-Tris(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD01312618
• PubChem SID: 162080078
• PubChem CID: 2778045

CALCULATED PROPERTIES

• Acid pKa: 12.673919
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4574316
• LogD (pH = 7.4): 3.4574337
• Log P: 3.4574316
• Molar Refractivity: 53.0575 cm^3
• Polarizability: 18.0571 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful