2,2,2-trifluoroethyl N-[3-(furan-2-amido)phenyl]carbamate

• ChemBase ID: 264737
• Molecular Formular: C14H11F3N2O4
• Molecular Mass: 328.2433496
• Monoisotopic Mass: 328.0670915
• SMILES: C(=O)(c1occc1)Nc1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccco1)OCC(F)(F)F
• InChI: InChI=1S/C14H11F3N2O4/c15-14(16,17)8-23-13(21)19-10-4-1-3-9(7-10)18-12(20)11-5-2-6-22-11/h1-7H,8H2,(H,18,20)(H,19,21)
• InChIKey: ABAXTZRQRUBOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(furan-2-amido)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(furan-2-amido)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(furan-2-amido)phenyl]carbamate

Database IDs

• MDL Number: MFCD16547509
• PubChem SID: 164320647
• PubChem CID: 47002273

CALCULATED PROPERTIES

• Acid pKa: 9.989401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9374616
• LogD (pH = 7.4): 2.9364142
• Log P: 2.937475
• Molar Refractivity: 75.9191 cm^3
• Polarizability: 26.78814 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%