4-methyl-2-(trifluoromethyl)benzamide

• ChemBase ID: 93206
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: NC(=O)c1c(cc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C9H8F3NO/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H2,13,14)
• InChIKey: CPRZFVYISWTZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01631498
• PubChem SID: 162079891
• PubChem CID: 2775573

CALCULATED PROPERTIES

• Acid pKa: 13.953097
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2151558
• LogD (pH = 7.4): 2.215156
• Log P: 2.215156
• Molar Refractivity: 46.1513 cm^3
• Polarizability: 16.180481 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant