2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

• ChemBase ID: 264751
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)C
• Canonical SMILES: O=C(Nc1ccc(=O)n(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-14-4-6(2-3-7(14)15)13-8(16)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,16)
• InChIKey: NYXCFYGSTNRVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1-methyl-6-oxopyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD17167107
• PubChem SID: 164320661
• PubChem CID: 50988992

CALCULATED PROPERTIES

• Acid pKa: 12.295091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5975774
• LogD (pH = 7.4): 0.59757257
• Log P: 0.59757745
• Molar Refractivity: 53.0093 cm^3
• Polarizability: 18.895124 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%