N-(4-methoxyphenyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 299771
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: COc1ccc(cc1)NC(=O)c1ccccc1C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c1-21-11-8-6-10(7-9-11)19-14(20)12-4-2-3-5-13(12)15(16,17)18/h2-9H,1H3,(H,19,20)
• InChIKey: MDRKNUDEWCIJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(4-Methoxyphenyl)-2-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD02218647
• PubChem SID: 180685302
• PubChem CID: 1372883

CALCULATED PROPERTIES

• Acid pKa: 13.164299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.785308
• LogD (pH = 7.4): 3.7853072
• Log P: 3.785308
• Molar Refractivity: 74.0284 cm^3
• Polarizability: 26.538525 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%