4-methoxy-3-(trifluoromethyl)benzamide

• ChemBase ID: 6681
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1c(c(cc(c1)C(=O)N)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C(=O)N
• InChI: InChI=1S/C9H8F3NO2/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H2,13,14)
• InChIKey: HCCSFTCLDDNWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)benzamide
• Synonyms: 4-Methoxy-3-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 261951-86-4
• MDL Number: MFCD01631493
• PubChem SID: 160969988
• PubChem CID: 2775292

CALCULATED PROPERTIES

• Acid pKa: 14.2283945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5440631
• LogD (pH = 7.4): 1.5440633
• Log P: 1.5440633
• Molar Refractivity: 47.5733 cm^3
• Polarizability: 17.02528 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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