2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate

• ChemBase ID: 284661
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: c1(c(=O)[nH]ccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc[nH]c1=O)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7(15)13-5-2-1-3-12-6(5)14/h1-3H,4H2,(H,12,14)(H,13,15)
• InChIKey: SUZCGFIORAKQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-oxo-1H-pyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD20731121
• PubChem SID: 180670192
• PubChem CID: 56828037

CALCULATED PROPERTIES

• Acid pKa: 10.567265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52608734
• LogD (pH = 7.4): 0.52582896
• Log P: 0.5260906
• Molar Refractivity: 48.1877 cm^3
• Polarizability: 17.1272 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.065

Product Information

• Purity: 95%