pentafluorophenyl 1-methylpiperidine-3-carboxylate

• ChemBase ID: 98391
• Molecular Formular: C13H12F5NO2
• Molecular Mass: 309.231896
• Monoisotopic Mass: 309.07881973
• SMILES: N1(CC(CCC1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: CN1CCCC(C1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H12F5NO2/c1-19-4-2-3-6(5-19)13(20)21-12-10(17)8(15)7(14)9(16)11(12)18/h6H,2-5H2,1H3
• InChIKey: GICPVCDRQWBLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-methylpiperidine-3-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-methylpiperidine-3-carboxylate
• Synonyms: pentafluorophenyl 1-methylpiperidine-3-carboxylate; Pentafluorophenyl 1-methylpiperidine-3-carboxylate 90%

Database IDs

• CAS Number: 946409-23-0
• MDL Number: MFCD10700056
• PubChem SID: 162084828
• PubChem CID: 43811044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46567047
• LogD (pH = 7.4): 2.2302465
• Log P: 2.9365497
• Molar Refractivity: 63.8447 cm^3
• Polarizability: 23.708101 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%