2,2,2-trifluoroethyl N-[6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 264734
• Molecular Formular: C12H14F3N3O2
• Molecular Mass: 289.2536696
• Monoisotopic Mass: 289.10381136
• SMILES: c1(N2CCCC2)ncc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)N1CCCC1)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c13-12(14,15)8-20-11(19)17-9-3-4-10(16-7-9)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2,(H,17,19)
• InChIKey: JTTIVCJJQWNFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD14705624
• PubChem SID: 164320644
• PubChem CID: 47002271

CALCULATED PROPERTIES

• Acid pKa: 12.853606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4256737
• LogD (pH = 7.4): 2.671616
• Log P: 2.67597
• Molar Refractivity: 68.1209 cm^3
• Polarizability: 24.10634 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%