1-phenyl-2-{[3-(trifluoromethyl)phenyl]amino}ethan-1-one

• ChemBase ID: 44561
• Molecular Formular: C15H12F3NO
• Molecular Mass: 279.2570896
• Monoisotopic Mass: 279.08709867
• SMILES: c1cc(cc(c1)NCC(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO/c16-15(17,18)12-7-4-8-13(9-12)19-10-14(20)11-5-2-1-3-6-11/h1-9,19H,10H2
• InChIKey: HKNTZOUVRDYQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-{[3-(trifluoromethyl)phenyl]amino}ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-{[3-(trifluoromethyl)phenyl]amino}ethanone
• Synonyms: 1-Phenyl-2-[3-(trifluoromethyl)anilino]-1-ethanone

Database IDs

• MDL Number: MFCD09152744
• PubChem SID: 162049324
• PubChem CID: 24213890

CALCULATED PROPERTIES

• Acid pKa: 16.49022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5558589
• LogD (pH = 7.4): 3.5560918
• Log P: 3.556095
• Molar Refractivity: 72.1272 cm^3
• Polarizability: 25.817299 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%