1-({[(tert-butoxy)carbonyl]amino}amino)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 268159
• Molecular Formular: C7H13F3N2O3
• Molecular Mass: 230.1849296
• Monoisotopic Mass: 230.08782695
• SMILES: C(C(NNC(=O)OC(C)(C)C)O)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NNC(C(F)(F)F)O
• InChI: InChI=1S/C7H13F3N2O3/c1-6(2,3)15-5(14)12-11-4(13)7(8,9)10/h4,11,13H,1-3H3,(H,12,14)
• InChIKey: RYPUKDFTGCWIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(tert-butoxy)carbonyl]amino}amino)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-{[(tert-butoxycarbonyl)amino]amino}-2,2,2-trifluoroethanol
• Synonyms: 1-({[(tert-butoxy)carbonyl]amino}amino)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD16547735
• PubChem SID: 164324069
• PubChem CID: 47003242

CALCULATED PROPERTIES

• Acid pKa: 9.728933
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1610098
• LogD (pH = 7.4): 1.1590261
• Log P: 1.1610352
• Molar Refractivity: 55.1867 cm^3
• Polarizability: 17.30032 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%