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

• ChemBase ID: 264750
• Molecular Formular: C10H11F3N2O3
• Molecular Mass: 264.2011496
• Monoisotopic Mass: 264.07217688
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)CC
• Canonical SMILES: CCn1cc(ccc1=O)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O3/c1-2-15-5-7(3-4-8(15)16)14-9(17)18-6-10(11,12)13/h3-5H,2,6H2,1H3,(H,14,17)
• InChIKey: YLECTYGZMMGHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785446
• PubChem SID: 164320660
• PubChem CID: 52908166

CALCULATED PROPERTIES

• Acid pKa: 12.294229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95438534
• LogD (pH = 7.4): 0.9543805
• Log P: 0.9543854
• Molar Refractivity: 57.7579 cm^3
• Polarizability: 20.672358 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.08

Product Information

• Purity: 95%