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

• ChemBase ID: 22167
• Molecular Formular: C12H11F3N2O4
• Molecular Mass: 304.2219496
• Monoisotopic Mass: 304.0670915
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1C(CCC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)
• InChIKey: HCNDRCXDWXUIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01420274
• PubChem SID: 160985474
• PubChem CID: 4442869

CALCULATED PROPERTIES

• Acid pKa: 3.4022357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90942335
• LogD (pH = 7.4): -0.40749013
• Log P: 2.9948595
• Molar Refractivity: 67.1559 cm^3
• Polarizability: 23.82819 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false