2-methyl-5-(trifluoromethyl)benzamide

• ChemBase ID: 93204
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: NC(=O)c1c(ccc(c1)C(F)(F)F)C
• Canonical SMILES: NC(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H2,13,14)
• InChIKey: WPKYOPRYNZOLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)benzamide
• Synonyms: 3-Carbamoyl-4-methylbenzotrifluoride; 2-Methyl-5-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 261951-97-7
• MDL Number: MFCD01631496
• PubChem SID: 162079889
• PubChem CID: 2775570

CALCULATED PROPERTIES

• Acid pKa: 14.453224
• 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: 16.180204 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant