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

• ChemBase ID: 272010
• Molecular Formular: C7H6F3NO3
• Molecular Mass: 209.1226496
• Monoisotopic Mass: 209.02997772
• SMILES: N(c1occc1)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccco1)OCC(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c8-7(9,10)4-14-6(12)11-5-2-1-3-13-5/h1-3H,4H2,(H,11,12)
• InChIKey: JGFHPHSJQALYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089477
• PubChem SID: 164327920
• PubChem CID: 50989387

CALCULATED PROPERTIES

• Acid pKa: 10.88484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0148783
• LogD (pH = 7.4): 2.014745
• Log P: 2.0148802
• Molar Refractivity: 39.7614 cm^3
• Polarizability: 14.438251 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%