methyl 4-{2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy}benzoate

• ChemBase ID: 44369
• Molecular Formular: C16H20F3NO3
• Molecular Mass: 331.3301096
• Monoisotopic Mass: 331.13952817
• SMILES: C1(CCN(CC1)CCOc1ccc(cc1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-22-15(21)12-2-4-14(5-3-12)23-11-10-20-8-6-13(7-9-20)16(17,18)19/h2-5,13H,6-11H2,1H3
• InChIKey: RPEXAYIREYNSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy}benzoate
• IUPAC Traditional name: methyl 4-{2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy}benzoate
• Synonyms: Methyl 4-{2-[4-(trifluoromethyl)piperidino]-ethoxy}benzenecarboxylate; Methyl 4-{2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy}benzoate; methyl 4-{2-[4-(trifluoromethyl)piperidino]ethoxy}benzenecarboxylate

Database IDs

• MDL Number: MFCD09864682
• PubChem SID: 162049132
• PubChem CID: 42544143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8943297
• LogD (pH = 7.4): 2.6421475
• Log P: 3.2523756
• Molar Refractivity: 80.1141 cm^3
• Polarizability: 30.254616 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%