tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate

• ChemBase ID: 234898
• Molecular Formular: C8H15F2NO3
• Molecular Mass: 211.2064064
• Monoisotopic Mass: 211.10199979
• SMILES: C(=O)(NCC(C(F)F)O)OC(C)(C)C
• Canonical SMILES: OC(C(F)F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15F2NO3/c1-8(2,3)14-7(13)11-4-5(12)6(9)10/h5-6,12H,4H2,1-3H3,(H,11,13)
• InChIKey: BSVYMPGKVFFBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
• Synonyms: tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate

Database IDs

• MDL Number: MFCD22056335
• PubChem SID: 164290808
• PubChem CID: 71755389

CALCULATED PROPERTIES

• Acid pKa: 12.325256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7026393
• LogD (pH = 7.4): 0.7026342
• Log P: 0.70263934
• Molar Refractivity: 45.3147 cm^3
• Polarizability: 17.710901 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%