1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine

• ChemBase ID: 94672
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: N1(CC(C(C1)C(F)(F)F)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)C1CN(CC1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-16(8-11(10)17(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: DPEGQJIXKNZUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
• Synonyms: 1-Benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine 98%

Database IDs

• MDL Number: MFCD04972670
• PubChem SID: 162081326
• PubChem CID: 16791094

CALCULATED PROPERTIES

• Acid pKa: 1.4931153
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6362688
• LogD (pH = 7.4): -0.60717213
• Log P: -0.63859755
• Molar Refractivity: 62.928 cm^3
• Polarizability: 23.45781 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant