3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46838
• Molecular Formular: C12H14ClF3N2O3
• Molecular Mass: 326.6993696
• Monoisotopic Mass: 326.06450466
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CNCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC1CNCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H13F3N2O3.ClH/c13-12(14,15)9-1-2-11(10(5-9)17(18)19)20-7-8-3-4-16-6-8;/h1-2,5,8,16H,3-4,6-7H2;1H
• InChIKey: KDVHXTYKJBGIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[2-Nitro-4-(trifluoromethyl)phenoxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560725
• PubChem SID: 162051601
• PubChem CID: 53409607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9048189
• LogD (pH = 7.4): -0.7462088
• Log P: 2.3347542
• Molar Refractivity: 66.0942 cm^3
• Polarizability: 24.17211 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