ethyl 2-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-ylidene}acetate

• ChemBase ID: 41140
• Molecular Formular: C17H18F3NO3
• Molecular Mass: 341.3249296
• Monoisotopic Mass: 341.1238781
• SMILES: C(=O)(N1CC/C(=C\C(=O)OCC)/CC1)c1cccc(c1)C(F)(F)F
• Canonical SMILES: CCOC(=O)/C=C/1\CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO3/c1-2-24-15(22)10-12-6-8-21(9-7-12)16(23)13-4-3-5-14(11-13)17(18,19)20/h3-5,10-11H,2,6-9H2,1H3
• InChIKey: MXKDWLPWFAGAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-ylidene}acetate
• IUPAC Traditional name: ethyl 2-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-ylidene}acetate
• Synonyms: Ethyl {1-[3-(trifluoromethyl)benzoyl]piperidin-4-ylidene}acetate; Ethyl 2-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinylidene}acetate

Database IDs

• CAS Number: 439095-20-2
• MDL Number: MFCD03425754
• PubChem SID: 162045903
• PubChem CID: 2783025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1009982
• LogD (pH = 7.4): 3.1009998
• Log P: 3.1009998
• Molar Refractivity: 84.2049 cm^3
• Polarizability: 30.68482 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

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

Product Information

• Purity: >95%