2,2,2-trifluoroethyl N-(2-ethoxypyridin-3-yl)carbamate

• ChemBase ID: 264013
• Molecular Formular: C10H11F3N2O3
• Molecular Mass: 264.2011496
• Monoisotopic Mass: 264.07217688
• SMILES: C(=O)(Nc1c(nccc1)OCC)OCC(F)(F)F
• Canonical SMILES: CCOc1ncccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O3/c1-2-17-8-7(4-3-5-14-8)15-9(16)18-6-10(11,12)13/h3-5H,2,6H2,1H3,(H,15,16)
• InChIKey: MLNNBULNBSTLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-ethoxypyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-ethoxypyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-ethoxypyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD13196230
• PubChem SID: 164319923
• PubChem CID: 45792474

CALCULATED PROPERTIES

• Acid pKa: 11.75502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3610353
• LogD (pH = 7.4): 2.3612442
• Log P: 2.3612654
• Molar Refractivity: 57.3631 cm^3
• Polarizability: 20.809439 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%