3-phenyl-2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}propanoic acid

• ChemBase ID: 228322
• Molecular Formular: C13H12F3NO3
• Molecular Mass: 287.2344896
• Monoisotopic Mass: 287.07692791
• SMILES: C(C(=O)/C=C/NC(C(=O)O)Cc1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO3/c14-13(15,16)11(18)6-7-17-10(12(19)20)8-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)/b7-6+
• InChIKey: MLIIENMBDGAIEZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}propanoic acid
• IUPAC Traditional name: 3-phenyl-2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}propanoic acid
• Synonyms: 3-Phenyl-2-(4,4,4-trifluoro-3-oxo-but-1-enylamino)-propionic acid

Database IDs

• CAS Number: 133992-79-7
• MDL Number: MFCD01532486
• PubChem SID: 164284232
• PubChem CID: 5912494

CALCULATED PROPERTIES

• Acid pKa: 4.1412315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5183803
• LogD (pH = 7.4): -0.17621623
• Log P: 2.9029624
• Molar Refractivity: 65.46 cm^3
• Polarizability: 24.134443 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%