1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate

• ChemBase ID: 96350
• Molecular Formular: C17H18F5NO4
• Molecular Mass: 395.321136
• Monoisotopic Mass: 395.11559916
• SMILES: N1(CCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H18F5NO4/c1-17(2,3)27-16(25)23-6-4-8(5-7-23)15(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,4-7H2,1-3H3
• InChIKey: PPKHOXJANSFRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-pentafluorophenyl piperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-(pentafluorophenyl) piperidine-1,4-dicarboxylate; Pentafluorophenyl piperidine-4-carboxylate, N-BOC protected; 1-tert-butyl 4-(pentafluorophenyl) piperidine-1,4-dicarboxylate

Database IDs

• CAS Number: 294885-28-2
• MDL Number: MFCD09879992
• PubChem SID: 162082999
• PubChem CID: 11749780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6807873
• LogD (pH = 7.4): 3.6807873
• Log P: 3.6807873
• Molar Refractivity: 83.6991 cm^3
• Polarizability: 31.508858 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%