1,1,1-trifluoro-4-(phenylamino)but-3-en-2-one

• ChemBase ID: 97730
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: N(c1ccccc1)/C=C/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/Nc1ccccc1
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-7-14-8-4-2-1-3-5-8/h1-7,14H
• InChIKey: PTCXQMALTDIQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-(phenylamino)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-(phenylamino)but-3-en-2-one
• Synonyms: 3-Oxo-1-(phenylamino)-4,4,4-trifluorobut-1-ene

Database IDs

• MDL Number: MFCD00814588
• PubChem SID: 162084293
• PubChem CID: 5630271

CALCULATED PROPERTIES

• Acid pKa: 16.566126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8387904
• LogD (pH = 7.4): 2.838791
• Log P: 2.838791
• Molar Refractivity: 51.8209 cm^3
• Polarizability: 17.996271 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant