1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine

• ChemBase ID: 8837
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: c1(cc(ccc1N1CCCC1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)8-3-4-9(10(7-8)16(17)18)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2
• InChIKey: UHQZHRWBRICNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
• Synonyms: N-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine; 3-Nitro-4-(1-pyrrolidino)benzotrifluoride; N-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine 97%

Database IDs

• CAS Number: 40832-82-4
• MDL Number: MFCD00052886
• PubChem SID: 160972144
• PubChem CID: 2775753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3049104
• LogD (pH = 7.4): 3.3049197
• Log P: 3.3049197
• Molar Refractivity: 61.326 cm^3
• Polarizability: 21.265532 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false