3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 269899
• Molecular Formular: C12H10F3NO3
• Molecular Mass: 273.2079096
• Monoisotopic Mass: 273.06127785
• SMILES: N1(c2cc(C(F)(F)F)cc(C(=O)O)c2)C(=O)CCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(F)(F)F)N1CCCC1=O
• InChI: InChI=1S/C12H10F3NO3/c13-12(14,15)8-4-7(11(18)19)5-9(6-8)16-3-1-2-10(16)17/h4-6H,1-3H2,(H,18,19)
• InChIKey: PMPCVGQVNAPMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD13293242
• PubChem SID: 164325809
• PubChem CID: 50990509

CALCULATED PROPERTIES

• Acid pKa: 3.7804892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1164147
• LogD (pH = 7.4): -1.4337775
• Log P: 1.8374566
• Molar Refractivity: 60.1621 cm^3
• Polarizability: 21.858212 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%