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

• ChemBase ID: 284722
• Molecular Formular: C11H13F3N2O3
• Molecular Mass: 278.2277296
• Monoisotopic Mass: 278.08782695
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)CCC
• Canonical SMILES: CCCn1cc(ccc1=O)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O3/c1-2-5-16-6-8(3-4-9(16)17)15-10(18)19-7-11(12,13)14/h3-4,6H,2,5,7H2,1H3,(H,15,18)
• InChIKey: NZPHJNLZAUVIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502242
• PubChem SID: 180670253
• PubChem CID: 53619598

CALCULATED PROPERTIES

• Acid pKa: 12.294181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4769077
• LogD (pH = 7.4): 1.476903
• Log P: 1.4769078
• Molar Refractivity: 62.2819 cm^3
• Polarizability: 22.457346 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%