N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

• ChemBase ID: 5033
• Molecular Formular: C12H14F3NO3
• Molecular Mass: 277.2396696
• Monoisotopic Mass: 277.09257797
• SMILES: CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1
• InChI: InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1
• InChIKey: NETPVFJEHOGNPJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide
• Synonyms: N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE

Database IDs

• PubChem SID: 99443854; 160968465
• PubChem CID: 445824

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8595414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3994744
• LogD (pH = 7.4): 1.271695
• Log P: 1.4013664
• Molar Refractivity: 61.2803 cm^3
• Polarizability: 23.277948 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -2.25
• Solubility (Water): 1.56e+00 g/l

DETAILS

DrugBank - DB07383

Drug information: experimental