tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate

• ChemBase ID: 274201
• Molecular Formular: C15H20F3NO3
• Molecular Mass: 319.3194096
• Monoisotopic Mass: 319.13952817
• SMILES: C(C(C(NC(=O)OC(C)(C)C)Cc1ccccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20F3NO3/c1-14(2,3)22-13(21)19-11(12(20)15(16,17)18)9-10-7-5-4-6-8-10/h4-8,11-12,20H,9H2,1-3H3,(H,19,21)
• InChIKey: GMFMLQKDFXFOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate
• Synonyms: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate

Database IDs

• MDL Number: MFCD18785629
• PubChem SID: 164330111
• PubChem CID: 54593065

CALCULATED PROPERTIES

• Acid pKa: 10.890315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2642994
• LogD (pH = 7.4): 3.2641613
• Log P: 3.2643013
• Molar Refractivity: 75.2422 cm^3
• Polarizability: 28.757978 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%