2,4,6-trifluoro-N-methoxy-N-methylbenzamide

• ChemBase ID: 44119
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(C(=O)N(OC)C)c(cc(cc1F)F)F
• Canonical SMILES: CON(C(=O)c1c(F)cc(cc1F)F)C
• InChI: InChI=1S/C9H8F3NO2/c1-13(15-2)9(14)8-6(11)3-5(10)4-7(8)12/h3-4H,1-2H3
• InChIKey: HLURWTIDWPYHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoro-N-methoxy-N-methylbenzamide
• IUPAC Traditional name: 2,4,6-trifluoro-N-methoxy-N-methylbenzamide
• Synonyms: 2,4,6-Trifluoro-N-methoxy-N-methylbenzenecarboxamide; N-Methoxy-N-methyl-2,4,6-trifluorobenzamide

Database IDs

• MDL Number: MFCD08689800
• PubChem SID: 162048882
• PubChem CID: 18526218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8504469
• LogD (pH = 7.4): 1.8504469
• Log P: 1.8504469
• Molar Refractivity: 46.9292 cm^3
• Polarizability: 16.959312 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C

Safety Information

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

Product Information

• Purity: >95%; >97%