2,2,2-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylacetamide

• ChemBase ID: 174312
• Molecular Formular: C14H17F3N2O
• Molecular Mass: 286.2927896
• Monoisotopic Mass: 286.12929783
• SMILES: C1[C@@H]([C@@H](CCN1)N(c1ccccc1)C(=O)C(F)(F)F)C
• Canonical SMILES: C[C@H]1CNCC[C@H]1N(C(=O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H17F3N2O/c1-10-9-18-8-7-12(10)19(13(20)14(15,16)17)11-5-3-2-4-6-11/h2-6,10,12,18H,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: YHJBUKGQMJGCBP-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylacetamide
• Synonyms: (3S-cis)-3-Methyl-N-phenyl-4-piperidinamine N-Trifluroacetate; rac-cis 3-Methyl-N-phenylamino-4-piperidinamine N-Trifluroacetate

Database IDs

• PubChem SID: 164230222
• PubChem CID: 71750600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.895228
• LogD (pH = 7.4): -0.30475238
• Log P: 2.3304327
• Molar Refractivity: 69.6199 cm^3
• Polarizability: 26.303522 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane

DETAILS

Toronto Research Chemicals - M326500

Intermediate in the preparation of Mefentanyl derivatives.