2,2,2-trifluoro-1-(4-pentylphenyl)ethan-1-one

• ChemBase ID: 813449
• Molecular Formular: C13H15F3O
• Molecular Mass: 244.2528096
• Monoisotopic Mass: 244.10749976
• SMILES: C(=O)(C(F)(F)F)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C13H15F3O/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)13(14,15)16/h6-9H,2-5H2,1H3
• InChIKey: VZFZMGGPQPIKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-pentylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-pentylphenyl)ethanone
• Synonyms: 2,2,2-TRIFLUORO-1-(4-PENTYL-PHENYL)-ETHANONE

Database IDs

• CAS Number: 886369-31-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.954918
• LogD (pH = 7.4): 4.954918
• Log P: 4.954918
• Molar Refractivity: 60.9162 cm^3
• Polarizability: 22.410269 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%