N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

• ChemBase ID: 117838
• Molecular Formular: C8H13F3N2O
• Molecular Mass: 210.1968296
• Monoisotopic Mass: 210.09799771
• SMILES: C(CNC(=O)C1CCNCC1)(F)(F)F
• Canonical SMILES: O=C(C1CCNCC1)NCC(F)(F)F
• InChI: InChI=1S/C8H13F3N2O/c9-8(10,11)5-13-7(14)6-1-3-12-4-2-6/h6,12H,1-5H2,(H,13,14)
• InChIKey: QHTWYOHFTKEWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• Synonyms: N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide; N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09971629; MFCD08444680
• PubChem SID: 162089849
• PubChem CID: 16228133

CALCULATED PROPERTIES

• Acid pKa: 9.300331
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9658265
• LogD (pH = 7.4): -2.2507958
• Log P: -0.53728396
• Molar Refractivity: 45.2443 cm^3
• Polarizability: 16.95062 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.26576
• Hydrophobicity(logP): -0.673

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl