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

• ChemBase ID: 264741
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: C(COC(=O)Nc1cnc(N(CC)CC)cc1)(F)(F)F
• Canonical SMILES: CCN(c1ccc(cn1)NC(=O)OCC(F)(F)F)CC
• InChI: InChI=1S/C12H16F3N3O2/c1-3-18(4-2)10-6-5-9(7-16-10)17-11(19)20-8-12(13,14)15/h5-7H,3-4,8H2,1-2H3,(H,17,19)
• InChIKey: AJELHUYWTNVSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705627
• PubChem SID: 164320651
• PubChem CID: 47002275

CALCULATED PROPERTIES

• Acid pKa: 12.854227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7311304
• LogD (pH = 7.4): 2.9793792
• Log P: 2.9837885
• Molar Refractivity: 70.0771 cm^3
• Polarizability: 24.793318 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%