3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 264418
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: C(c1cc(NC(=O)c2cc(c(cc2)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c1-9-5-6-10(7-13(9)20)14(21)19-12-4-2-3-11(8-12)15(16,17)18/h2-8,20H,1H3,(H,19,21)
• InChIKey: GIHYBCOTAXOHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD13368215
• PubChem SID: 164320328
• PubChem CID: 28391880

CALCULATED PROPERTIES

• Acid pKa: 9.151285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.152739
• LogD (pH = 7.4): 4.1452513
• Log P: 4.1528354
• Molar Refractivity: 74.5873 cm^3
• Polarizability: 26.402262 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 4.105

Product Information

• Purity: 95%