N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 65633
• Molecular Formular: C14H15F3N2O2
• Molecular Mass: 300.2763096
• Monoisotopic Mass: 300.10856239
• SMILES: c1(cnc(c(c1)C#CCO)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: OCC#Cc1cc(cnc1NC(=O)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2/c1-13(2,3)12(21)19-11-9(5-4-6-20)7-10(8-18-11)14(15,16)17/h7-8,20H,6H2,1-3H3,(H,18,19,21)
• InChIKey: YFIWOTOHYQKRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-(3-hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-(3-Hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)-pyridin-2-yl)pivalamide; N-(3-(3-Hydroxyprop-1-yn-1-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD20487129
• PubChem SID: 162031372
• PubChem CID: 71299125

CALCULATED PROPERTIES

• Acid pKa: 11.637584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9714298
• LogD (pH = 7.4): 2.971594
• Log P: 2.9716203
• Molar Refractivity: 71.2015 cm^3
• Polarizability: 26.08264 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false