tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate

• ChemBase ID: 244669
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C(C1NCC(NC(=O)OC(C)(C)C)CC1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(NC1)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-7-4-5-8(15-6-7)11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,16,17)
• InChIKey: QESICAZPHLAYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate
• Synonyms: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate

Database IDs

• PubChem SID: 164300579
• PubChem CID: 71757563

CALCULATED PROPERTIES

• Acid pKa: 13.0277195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9301176
• LogD (pH = 7.4): 1.9819593
• Log P: 1.9826629
• Molar Refractivity: 59.8477 cm^3
• Polarizability: 23.11591 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%