2,2,2-trifluoroethyl N-[2-(pyridin-2-yl)ethyl]carbamate

• ChemBase ID: 262371
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: C(COC(=O)NCCc1ncccc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C10H11F3N2O2/c11-10(12,13)7-17-9(16)15-6-4-8-3-1-2-5-14-8/h1-3,5H,4,6-7H2,(H,15,16)
• InChIKey: QUNHSNJLVYMMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195845
• PubChem SID: 164318281
• PubChem CID: 45792045

CALCULATED PROPERTIES

• Acid pKa: 12.076469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5490667
• LogD (pH = 7.4): 1.5924675
• Log P: 1.5930604
• Molar Refractivity: 53.0692 cm^3
• Polarizability: 20.036749 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%