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

• ChemBase ID: 263876
• Molecular Formular: C11H13F3N2O4
• Molecular Mass: 294.2271296
• Monoisotopic Mass: 294.08274157
• SMILES: C(COC(=O)Nc1cnc(cc1)OCCOC)(F)(F)F
• Canonical SMILES: COCCOc1ccc(cn1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O4/c1-18-4-5-19-9-3-2-8(6-15-9)16-10(17)20-7-11(12,13)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
• InChIKey: QMZGZVYIQWCCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16039984
• PubChem SID: 164319786
• PubChem CID: 47002175

CALCULATED PROPERTIES

• Acid pKa: 12.570335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9573774
• LogD (pH = 7.4): 1.9574778
• Log P: 1.9574819
• Molar Refractivity: 63.658 cm^3
• Polarizability: 23.38538 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%