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

• ChemBase ID: 247298
• Molecular Formular: C14H16F4N2O2
• Molecular Mass: 320.2826528
• Monoisotopic Mass: 320.11479064
• SMILES: C(C(=O)NC1C(c2cc(c(cc2)OC)F)CCNC1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1F)C1CCNCC1NC(=O)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O2/c1-22-12-3-2-8(6-10(12)15)9-4-5-19-7-11(9)20-13(21)14(16,17)18/h2-3,6,9,11,19H,4-5,7H2,1H3,(H,20,21)
• InChIKey: YEILSRWYXHGSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303208
• PubChem CID: 71758187

CALCULATED PROPERTIES

• Acid pKa: 4.750025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7553498
• LogD (pH = 7.4): 0.82558006
• Log P: 0.823733
• Molar Refractivity: 71.5546 cm^3
• Polarizability: 26.898148 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%