methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 43135
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: C1C(CCN(C1)c1ncc(cc1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c1-20-12(19)9-2-3-11(17-8-9)18-6-4-10(5-7-18)13(14,15)16/h2-3,8,10H,4-7H2,1H3
• InChIKey: NUAMXLDIVTYWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate
• Synonyms: Methyl 6-[4-(trifluoromethyl)piperidino]nicotinate

Database IDs

• MDL Number: MFCD10758065
• PubChem SID: 162047898
• PubChem CID: 25918852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.834099
• LogD (pH = 7.4): 2.8756728
• Log P: 2.8762312
• Molar Refractivity: 68.217 cm^3
• Polarizability: 24.72028 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%