1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 96210
• Molecular Formular: C9H10F3NO3
• Molecular Mass: 237.1758096
• Monoisotopic Mass: 237.06127785
• SMILES: N1(C(CCC1)C(=O)O)/C=C/C(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c10-9(11,12)7(14)3-5-13-4-1-2-6(13)8(15)16/h3,5-6H,1-2,4H2,(H,15,16)
• InChIKey: CRARUCXWDNEBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)pyrrolidine-2-carboxylic acid; 1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)pyrrolidine-2-carboxylic acid; 1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4,4,4-Trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylic acid; 1-(4,4,4-Trifluoro-3-oxo-but-1-enyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 133992-80-0
• MDL Number: MFCD01222392
• PubChem SID: 162082859
• PubChem CID: 6245610

CALCULATED PROPERTIES

• Acid pKa: 2.741647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02768292
• LogD (pH = 7.4): -1.5684825
• Log P: 0.8399633
• Molar Refractivity: 48.9281 cm^3
• Polarizability: 17.76356 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%