4-[2-nitro-4-(trifluoromethyl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47419
• Molecular Formular: C13H16ClF3N2O3
• Molecular Mass: 340.7259496
• Monoisotopic Mass: 340.08015472
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CCNCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC1CCNCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H15F3N2O3.ClH/c14-13(15,16)10-1-2-12(11(7-10)18(19)20)21-8-9-3-5-17-6-4-9;/h1-2,7,9,17H,3-6,8H2;1H
• InChIKey: SLFGGPPYNQCOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561277
• PubChem SID: 162052182
• PubChem CID: 53410035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49365473
• LogD (pH = 7.4): -0.032883924
• Log P: 2.7377663
• Molar Refractivity: 70.794 cm^3
• Polarizability: 25.971672 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false