2,2,2-trifluoroethyl N-[3-(furan-2-ylmethoxy)propyl]carbamate

• ChemBase ID: 264600
• Molecular Formular: C11H14F3NO4
• Molecular Mass: 281.2283696
• Monoisotopic Mass: 281.08749259
• SMILES: C(COC(=O)NCCCOCc1occc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCOCc1ccco1
• InChI: InChI=1S/C11H14F3NO4/c12-11(13,14)8-19-10(16)15-4-2-5-17-7-9-3-1-6-18-9/h1,3,6H,2,4-5,7-8H2,(H,15,16)
• InChIKey: IFEFAAQBHPZHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731089
• PubChem SID: 164320510
• PubChem CID: 56828015

CALCULATED PROPERTIES

• Acid pKa: 12.157395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.565479
• LogD (pH = 7.4): 1.5654724
• Log P: 1.5654792
• Molar Refractivity: 59.3487 cm^3
• Polarizability: 22.318062 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%