1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase ID: 256206
• Molecular Formular: C8H13F3N2O
• Molecular Mass: 210.1968296
• Monoisotopic Mass: 210.09799771
• SMILES: C1(C(=O)N)CN(CC(F)(F)F)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CC(F)(F)F
• InChI: InChI=1S/C8H13F3N2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14/h6H,1-5H2,(H2,12,14)
• InChIKey: FFUOMOJGJGMBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• Synonyms: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD10686805
• PubChem SID: 164312116
• PubChem CID: 42950662

CALCULATED PROPERTIES

• Acid pKa: 14.408913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5640895
• LogD (pH = 7.4): 0.56730014
• Log P: 0.5673412
• Molar Refractivity: 45.4883 cm^3
• Polarizability: 16.950619 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%