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

• ChemBase ID: 250848
• Molecular Formular: C8H8F3NO3
• Molecular Mass: 223.1492296
• Monoisotopic Mass: 223.04562778
• SMILES: C(COC(=O)NCc1occc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccco1)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO3/c9-8(10,11)5-15-7(13)12-4-6-2-1-3-14-6/h1-3H,4-5H2,(H,12,13)
• InChIKey: WWQYNASZDIQLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838322
• PubChem SID: 164306758
• PubChem CID: 8892529

CALCULATED PROPERTIES

• Acid pKa: 10.332113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5524892
• LogD (pH = 7.4): 1.5520453
• Log P: 1.5524949
• Molar Refractivity: 43.4398 cm^3
• Polarizability: 16.198334 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%