2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide

• ChemBase ID: 174404
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: c1cncc(c1)C(CCCN(C(=O)C(F)(F)F)C)O
• Canonical SMILES: CN(C(=O)C(F)(F)F)CCCC(c1cccnc1)O
• InChI: InChI=1S/C12H15F3N2O2/c1-17(11(19)12(13,14)15)7-3-5-10(18)9-4-2-6-16-8-9/h2,4,6,8,10,18H,3,5,7H2,1H3
• InChIKey: HSJOVDAEWJZFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• Synonyms: 4-(N-Methyl-N-trifluoroacetamide)-1-(3-pyridyl)-1-butanol; 4-(N-Methyl-N-trifluoroacetamide)-1-(3-pyridyl)-1-butanol

Database IDs

• PubChem SID: 164230314
• PubChem CID: 71750631

CALCULATED PROPERTIES

• Acid pKa: 14.229046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94578964
• LogD (pH = 7.4): 1.0023962
• Log P: 1.0031806
• Molar Refractivity: 63.1977 cm^3
• Polarizability: 23.561293 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil