ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylate

• ChemBase ID: 43450
• Molecular Formular: C15H17F3N2O4
• Molecular Mass: 346.3016896
• Monoisotopic Mass: 346.11404169
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)N1CCCC(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)13-6-5-11(20(22)23)8-12(13)15(16,17)18/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: OKDAICMZHCXMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
• Synonyms: Ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]-3-piperidinecarboxylate

Database IDs

• MDL Number: MFCD11042095
• PubChem SID: 162048213
• PubChem CID: 45588240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6308424
• LogD (pH = 7.4): 3.6308424
• Log P: 3.6308424
• Molar Refractivity: 81.5306 cm^3
• Polarizability: 29.426764 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%