tert-butyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate

• ChemBase ID: 802220
• Molecular Formular: C8H14F3NO3
• Molecular Mass: 229.1968696
• Monoisotopic Mass: 229.09257797
• SMILES: N(C(=O)OC(C)(C)C)C(C(F)(F)F)CO
• Canonical SMILES: OCC(C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14F3NO3/c1-7(2,3)15-6(14)12-5(4-13)8(9,10)11/h5,13H,4H2,1-3H3,(H,12,14)
• InChIKey: RTJICTSWXPIQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
• Synonyms: TERT-BUTYL [2,2,2-TRIFLUORO-1-(HYDROXYMETHYL)ETHYL]CARBAMATE

Database IDs

• CAS Number: 126536-02-5

CALCULATED PROPERTIES

• Acid pKa: 10.336093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1913942
• LogD (pH = 7.4): 1.1909543
• Log P: 1.1913998
• Molar Refractivity: 46.2044 cm^3
• Polarizability: 17.647741 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%