1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 228324
• Molecular Formular: C10H12F3NO3
• Molecular Mass: 251.2023896
• Monoisotopic Mass: 251.07692791
• SMILES: C(C(=O)/C=C/N1CCC(C(=O)O)CC1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H12F3NO3/c11-10(12,13)8(15)3-6-14-4-1-7(2-5-14)9(16)17/h3,6-7H,1-2,4-5H2,(H,16,17)/b6-3+
• InChIKey: JWSHXVSYKMNMBH-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152389
• PubChem SID: 164284234
• PubChem CID: 2345002

CALCULATED PROPERTIES

• Acid pKa: 3.6802866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19878557
• LogD (pH = 7.4): -1.5539129
• Log P: -0.016664438
• Molar Refractivity: 53.9391 cm^3
• Polarizability: 19.537136 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%