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

• ChemBase ID: 8836
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(cc(ccc1N1CCCCC1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
• InChIKey: ZKCJWUWQXSPDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
• Synonyms: N-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine; 3-Nitro-4-(piperidin-1-yl)benzotrifluoride; 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine 97%; 1-(2-Nitro-4-(trifluoromethyl)phenyl)piperidine

Database IDs

• CAS Number: 1692-79-1
• MDL Number: MFCD00052908
• PubChem SID: 160972143
• PubChem CID: 2775751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.74947
• LogD (pH = 7.4): 3.7494884
• Log P: 3.7494886
• Molar Refractivity: 64.9228 cm^3
• Polarizability: 23.06165 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%