1-{4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 255910
• Molecular Formular: C16H13F3O2
• Molecular Mass: 294.2684296
• Monoisotopic Mass: 294.08676432
• SMILES: C(c1cc(c2cc(C(=O)C)ccc2OC)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1c1cccc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C16H13F3O2/c1-10(20)11-6-7-15(21-2)14(9-11)12-4-3-5-13(8-12)16(17,18)19/h3-9H,1-2H3
• InChIKey: SNJLTSWPCHPXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl}ethanone
• Synonyms: 1-[6-methoxy-3'-(trifluoromethyl)-1,1'-biphenyl-3-yl]ethanone

Database IDs

• MDL Number: MFCD09042246
• PubChem SID: 164311820
• PubChem CID: 16768609

CALCULATED PROPERTIES

• Acid pKa: 16.232779
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8982959
• LogD (pH = 7.4): 3.8982959
• Log P: 3.8982959
• Molar Refractivity: 74.0339 cm^3
• Polarizability: 28.477499 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 4.016

Product Information

• Purity: 95%