3-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47416
• Molecular Formular: C12H14ClF3N2O3
• Molecular Mass: 326.6993696
• Monoisotopic Mass: 326.06450466
• SMILES: c1([N+](=O)[O-])cc(C(F)(F)F)ccc1OC1CNCCC1.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OC1CCCNC1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H13F3N2O3.ClH/c13-12(14,15)8-3-4-11(10(6-8)17(18)19)20-9-2-1-5-16-7-9;/h3-4,6,9,16H,1-2,5,7H2;1H
• InChIKey: QFKNDEGULPSJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine hydrochloride
• Synonyms: 3-[2-Nitro-4-(trifluoromethyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561274
• PubChem SID: 162052179
• PubChem CID: 56831292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41244978
• LogD (pH = 7.4): 0.79815817
• Log P: 2.7345684
• Molar Refractivity: 65.7552 cm^3
• Polarizability: 24.171926 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false