6-(trifluoromethyl)piperidine-3-carboxamide

• ChemBase ID: 236035
• Molecular Formular: C7H11F3N2O
• Molecular Mass: 196.1702496
• Monoisotopic Mass: 196.08234764
• SMILES: C(C1NCC(C(=O)N)CC1)(F)(F)F
• Canonical SMILES: NC(=O)C1CCC(NC1)C(F)(F)F
• InChI: InChI=1S/C7H11F3N2O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h4-5,12H,1-3H2,(H2,11,13)
• InChIKey: GTIQTJVZCCLPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-(trifluoromethyl)piperidine-3-carboxamide
• Synonyms: 6-(trifluoromethyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD12099888
• PubChem SID: 164291945
• PubChem CID: 43638850

CALCULATED PROPERTIES

• Acid pKa: 14.250684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16583474
• LogD (pH = 7.4): 0.24298254
• Log P: 0.24406032
• Molar Refractivity: 39.8638 cm^3
• Polarizability: 15.170392 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.056

Product Information

• Purity: 95%