4-hydroxy-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 269466
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(CNC(=O)c1ccc(cc1)O)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)O)NCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)5-13-8(15)6-1-3-7(14)4-2-6/h1-4,14H,5H2,(H,13,15)
• InChIKey: PZEGPNCTRXXCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 4-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 4-hydroxy-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD11130986
• PubChem SID: 164325376
• PubChem CID: 28392790

CALCULATED PROPERTIES

• Acid pKa: 8.471536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6986325
• LogD (pH = 7.4): 1.6639744
• Log P: 1.6990931
• Molar Refractivity: 47.4641 cm^3
• Polarizability: 16.977573 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%