N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid

• ChemBase ID: 247740
• Molecular Formular: C17H17F6N3O3
• Molecular Mass: 425.3255992
• Monoisotopic Mass: 425.11741074
• SMILES: C(C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.N#CC1(CCN(CC1)Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O.C2HF3O2/c16-15(17,18)13(22)20-14(11-19)6-8-21(9-7-14)10-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5H,6-10H2,(H,20,22);(H,6,7)
• InChIKey: CBNPKIBJMTWOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid
• IUPAC Traditional name: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid
• Synonyms: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid

Database IDs

• PubChem SID: 164303650
• PubChem CID: 71758296

CALCULATED PROPERTIES

• Acid pKa: 1.2631137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49939597
• LogD (pH = 7.4): 0.6342784
• Log P: 0.4975141
• Molar Refractivity: 75.5402 cm^3
• Polarizability: 28.046343 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%