5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine

• ChemBase ID: 43124
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: N1(CCC(CC1)C(F)(F)F)c1ccc(cn1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-5-16(6-4-8)10-2-1-9(7-15-10)17(18)19/h1-2,7-8H,3-6H2
• InChIKey: GFUCCKWXVGIKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
• IUPAC Traditional name: 5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
• Synonyms: 1-(5-nitro-2-pyridinyl)-4-(trifluoromethyl)piperidine; 1-(5-Nitro-2-pyridinyl)-4-(trifluoromethyl)-piperidine

Database IDs

• MDL Number: MFCD00204721
• PubChem SID: 162047887
• PubChem CID: 3747368

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8125389
• LogD (pH = 7.4): 2.812736
• Log P: 2.8127384
• Molar Refractivity: 63.5164 cm^3
• Polarizability: 22.287697 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%