2,2,2-trifluoroethyl N-(1-acetylpiperidin-4-yl)carbamate

• ChemBase ID: 264701
• Molecular Formular: C10H15F3N2O3
• Molecular Mass: 268.2329096
• Monoisotopic Mass: 268.10347701
• SMILES: N1(C(=O)C)CCC(NC(=O)OCC(F)(F)F)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C10H15F3N2O3/c1-7(16)15-4-2-8(3-5-15)14-9(17)18-6-10(11,12)13/h8H,2-6H2,1H3,(H,14,17)
• InChIKey: FSENGAVELWHZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-acetylpiperidin-4-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1-acetylpiperidin-4-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1-acetylpiperidin-4-yl)carbamate

Database IDs

• MDL Number: MFCD18483153
• PubChem SID: 164320611
• PubChem CID: 52908156

CALCULATED PROPERTIES

• Acid pKa: 11.996548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.021474726
• LogD (pH = 7.4): 0.021465825
• Log P: 0.021475576
• Molar Refractivity: 56.1586 cm^3
• Polarizability: 21.187288 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 124°C
• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%