N-(2-hydroxyethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 240164
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(c1c(C(=O)NCCO)cccc1)(F)(F)F
• Canonical SMILES: OCCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)8-4-2-1-3-7(8)9(16)14-5-6-15/h1-4,15H,5-6H2,(H,14,16)
• InChIKey: VSMZAHUHFRXRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(2-hydroxyethyl)-2-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD12178310
• PubChem SID: 164296074
• PubChem CID: 17683531

CALCULATED PROPERTIES

• Acid pKa: 14.127702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2353085
• LogD (pH = 7.4): 1.2353085
• Log P: 1.2353086
• Molar Refractivity: 52.2991 cm^3
• Polarizability: 18.7627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%