2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 252054
• Molecular Formular: C9H13F3N2O3
• Molecular Mass: 254.2063296
• Monoisotopic Mass: 254.08782695
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)OCC(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-3-1-6(2-4-14)7(13)15/h6H,1-5H2,(H2,13,15)
• InChIKey: BPUKYYPEIJKNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 4-(aminocarbonyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD07850229
• PubChem SID: 164307964
• PubChem CID: 9115251

CALCULATED PROPERTIES

• Acid pKa: 14.305566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25761884
• LogD (pH = 7.4): 0.25761926
• Log P: 0.2576192
• Molar Refractivity: 51.5371 cm^3
• Polarizability: 19.411251 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%