2,2,2-trifluoroethyl N-(2,2,2-trifluoroethyl)carbamate

• ChemBase ID: 263387
• Molecular Formular: C5H5F6NO2
• Molecular Mass: 225.0891192
• Monoisotopic Mass: 225.02244773
• SMILES: C(CNC(=O)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCC(F)(F)F
• InChI: InChI=1S/C5H5F6NO2/c6-4(7,8)1-12-3(13)14-2-5(9,10)11/h1-2H2,(H,12,13)
• InChIKey: CBJPHCVYTHPREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,2,2-trifluoroethyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,2,2-trifluoroethyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2,2,2-trifluoroethyl)carbamate

Database IDs

• MDL Number: MFCD14705578
• PubChem SID: 164319297
• PubChem CID: 47002156

CALCULATED PROPERTIES

• Acid pKa: 7.4571924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.718651
• LogD (pH = 7.4): 1.490877
• Log P: 1.7228713
• Molar Refractivity: 31.8864 cm^3
• Polarizability: 11.833684 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%