1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 258273
• Molecular Formular: C13H9F3OS
• Molecular Mass: 270.2701696
• Monoisotopic Mass: 270.03262057
• SMILES: s1c(ccc1c1ccc(C(F)(F)F)cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3OS/c1-8(17)11-6-7-12(18-11)9-2-4-10(5-3-9)13(14,15)16/h2-7H,1H3
• InChIKey: BJQZMUPNZWLRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
• Synonyms: 1-{5-[4-(trifluoromethyl)phenyl]thien-2-yl}ethanone

Database IDs

• MDL Number: MFCD06802019
• PubChem SID: 164314183
• PubChem CID: 4191494

CALCULATED PROPERTIES

• Log P: 3.9655547
• Molar Refractivity: 64.2447 cm^3
• Polarizability: 24.69871 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.013172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9655547
• LogD (pH = 7.4): 3.9655547

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 4.349

Product Information

• Purity: 95%