N-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 239221
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO2/c1-7(6-16)15-10(17)8-4-2-3-5-9(8)11(12,13)14/h2-5,7,16H,6H2,1H3,(H,15,17)
• InChIKey: DWAYVADTIIHHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD12416951
• PubChem SID: 164295131
• PubChem CID: 43419115

CALCULATED PROPERTIES

• Acid pKa: 14.191395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6518835
• LogD (pH = 7.4): 1.6518836
• Log P: 1.6518837
• Molar Refractivity: 56.7179 cm^3
• Polarizability: 20.555424 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%