2,2,2-trifluoroethyl N-[6-(morpholin-4-yl)pyridin-3-yl]carbamate

• ChemBase ID: 264733
• Molecular Formular: C12H14F3N3O3
• Molecular Mass: 305.2530696
• Monoisotopic Mass: 305.09872598
• SMILES: c1(N2CCOCC2)ncc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)N1CCOCC1)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3N3O3/c13-12(14,15)8-21-11(19)17-9-1-2-10(16-7-9)18-3-5-20-6-4-18/h1-2,7H,3-6,8H2,(H,17,19)
• InChIKey: HEFCTWBKTWXZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[6-(morpholin-4-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[6-(morpholin-4-yl)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[6-(morpholin-4-yl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD16039988
• PubChem SID: 164320643
• PubChem CID: 47002270

CALCULATED PROPERTIES

• Acid pKa: 12.848431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8204767
• LogD (pH = 7.4): 2.0477538
• Log P: 2.051672
• Molar Refractivity: 69.6544 cm^3
• Polarizability: 24.891596 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%