2,2,2-trifluoroethyl N-[2-(1H-imidazol-1-yl)ethyl]carbamate

• ChemBase ID: 265270
• Molecular Formular: C8H10F3N3O2
• Molecular Mass: 237.1791096
• Monoisotopic Mass: 237.07251124
• SMILES: C(COC(=O)NCCn1cncc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCn1cncc1
• InChI: InChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-7(15)13-2-4-14-3-1-12-6-14/h1,3,6H,2,4-5H2,(H,13,15)
• InChIKey: NSOWENGLGLTTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13609293
• PubChem SID: 164321180
• PubChem CID: 45835480

CALCULATED PROPERTIES

• Acid pKa: 11.612772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14297968
• LogD (pH = 7.4): 0.60728604
• Log P: 0.67470205
• Molar Refractivity: 48.3768 cm^3
• Polarizability: 17.92546 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.59

Product Information

• Purity: 95%