2,2,2-trifluoroethyl N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]carbamate

• ChemBase ID: 262372
• Molecular Formular: C13H17F3N2O3
• Molecular Mass: 306.2808896
• Monoisotopic Mass: 306.11912707
• SMILES: C(N1CCCC1)(c1occc1)CNC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C13H17F3N2O3/c14-13(15,16)9-21-12(19)17-8-10(11-4-3-7-20-11)18-5-1-2-6-18/h3-4,7,10H,1-2,5-6,8-9H2,(H,17,19)
• InChIKey: PJLZMICDIHQEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD13195846
• PubChem SID: 164318282
• PubChem CID: 45792046

CALCULATED PROPERTIES

• Acid pKa: 11.595355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24660134
• LogD (pH = 7.4): 1.4854622
• Log P: 2.0367038
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 25.948114 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%