2,2,2-trifluoro-N-[4-(4-fluorophenyl)piperidin-3-yl]acetamide

• ChemBase ID: 248029
• Molecular Formular: C13H14F4N2O
• Molecular Mass: 290.2566728
• Monoisotopic Mass: 290.10422596
• SMILES: C(C(=O)NC1C(c2ccc(cc2)F)CCNC1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C1CCNCC1NC(=O)C(F)(F)F
• InChI: InChI=1S/C13H14F4N2O/c14-9-3-1-8(2-4-9)10-5-6-18-7-11(10)19-12(20)13(15,16)17/h1-4,10-11,18H,5-7H2,(H,19,20)
• InChIKey: GDSMJJCNVKNHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[4-(4-fluorophenyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[4-(4-fluorophenyl)piperidin-3-yl]acetamide
• Synonyms: 2,2,2-trifluoro-N-[4-(4-fluorophenyl)piperidin-3-yl]acetamide

Database IDs

• PubChem SID: 164303939
• PubChem CID: 71758369

CALCULATED PROPERTIES

• Acid pKa: 4.7706995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.90986556
• LogD (pH = 7.4): 0.9831595
• Log P: 0.98127127
• Molar Refractivity: 65.0914 cm^3
• Polarizability: 24.333574 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%