2-methyl-4-(trifluoromethoxy)benzamide

• ChemBase ID: 93191
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: NC(=O)c1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: NC(=O)c1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5-4-6(15-9(10,11)12)2-3-7(5)8(13)14/h2-4H,1H3,(H2,13,14)
• InChIKey: QEKHHJYCFMGGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 2-methyl-4-(trifluoromethoxy)benzamide
• Synonyms: 2-Methyl-4-(trifluoromethoxy)benzamide

Database IDs

• MDL Number: MFCD01631494
• PubChem SID: 162079876
• PubChem CID: 2775549

CALCULATED PROPERTIES

• Acid pKa: 14.748709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7684188
• LogD (pH = 7.4): 2.768419
• Log P: 2.768419
• Molar Refractivity: 43.2479 cm^3
• Polarizability: 16.976362 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant