2,2,2-trifluoroethyl N-tert-butylcarbamate

• ChemBase ID: 251008
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(COC(=O)NC(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(NC(C)(C)C)OCC(F)(F)F
• InChI: InChI=1S/C7H12F3NO2/c1-6(2,3)11-5(12)13-4-7(8,9)10/h4H2,1-3H3,(H,11,12)
• InChIKey: QGWDNKBUZREYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-tert-butylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-tert-butylcarbamate
• Synonyms: 2,2,2-trifluoroethyl N-tert-butylcarbamate

Database IDs

• MDL Number: MFCD18089364
• PubChem SID: 164306918
• PubChem CID: 15322721

CALCULATED PROPERTIES

• Acid pKa: 11.758441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8217345
• LogD (pH = 7.4): 1.8217179
• Log P: 1.8217348
• Molar Refractivity: 40.2419 cm^3
• Polarizability: 15.135646 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%