4-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46835
• Molecular Formular: C14H18ClF3N2O3
• Molecular Mass: 354.7525296
• Monoisotopic Mass: 354.09580479
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCCC1CCNCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCCC1CCNCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H17F3N2O3.ClH/c15-14(16,17)11-1-2-13(12(9-11)19(20)21)22-8-5-10-3-6-18-7-4-10;/h1-2,9-10,18H,3-8H2;1H
• InChIKey: JQAPMUBVMSAXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 4-{2-[2-Nitro-4-(trifluoromethyl)phenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560722
• PubChem SID: 162051598
• PubChem CID: 53410066

CALCULATED PROPERTIES

• Log P: 3.104381
• Molar Refractivity: 75.472 cm^3
• Polarizability: 27.775818 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12720466
• LogD (pH = 7.4): 0.3291853

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false