2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate

• ChemBase ID: 264703
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C(COC(=O)NCCN1C(C)CCCC1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCN1CCCCC1C
• InChI: InChI=1S/C11H19F3N2O2/c1-9-4-2-3-6-16(9)7-5-15-10(17)18-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
• InChIKey: GYMHSESFPTUKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD17480348
• PubChem SID: 164320613
• PubChem CID: 50987791

CALCULATED PROPERTIES

• Acid pKa: 12.376234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85544187
• LogD (pH = 7.4): 0.888139
• Log P: 2.0533607
• Molar Refractivity: 61.0162 cm^3
• Polarizability: 23.116127 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%