2-methyl-3-(trifluoromethyl)benzamide

• ChemBase ID: 7332
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c1cc(c(c(c1)C(=O)N)C)C(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H2,13,14)
• InChIKey: KIFNHEQJQVNAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)benzamide
• Synonyms: 2-Methyl-3-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 251651-26-0
• MDL Number: MFCD01631495
• PubChem SID: 160970639
• PubChem CID: 2775566

CALCULATED PROPERTIES

• Acid pKa: 14.501737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2151556
• LogD (pH = 7.4): 2.215156
• Log P: 2.215156
• Molar Refractivity: 46.1513 cm^3
• Polarizability: 16.181011 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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