1,1,1-trifluoro-4-[(1-phenylethyl)amino]but-3-en-2-one

• ChemBase ID: 96213
• Molecular Formular: C12H12F3NO
• Molecular Mass: 243.2249896
• Monoisotopic Mass: 243.08709867
• SMILES: O=C(C(F)(F)F)/C=C/NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)12(13,14)15/h2-9,16H,1H3
• InChIKey: FVGVHYUYESBBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-[(1-phenylethyl)amino]but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-[(1-phenylethyl)amino]but-3-en-2-one
• Synonyms: 1,1,1-trifluoro-4-[(1-phenylethyl)amino]but-3-en-2-one

Database IDs

• MDL Number: MFCD02693995
• PubChem SID: 162082862
• PubChem CID: 6159318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3386762
• LogD (pH = 7.4): 3.340908
• Log P: 3.3409367
• Molar Refractivity: 59.2939 cm^3
• Polarizability: 21.604824 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true