3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

• ChemBase ID: 276513
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: C(c1ccc(C2CC(=O)C2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1CC(=O)C1)(F)F
• InChI: InChI=1S/C11H9F3O/c12-11(13,14)9-3-1-7(2-4-9)8-5-10(15)6-8/h1-4,8H,5-6H2
• InChIKey: HPWSYVDXXWRSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
• Synonyms: 3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

Database IDs

• MDL Number: MFCD18074125
• PubChem SID: 164332423
• PubChem CID: 58227822

CALCULATED PROPERTIES

• Acid pKa: 19.469841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8977284
• LogD (pH = 7.4): 2.8977284
• Log P: 2.8977284
• Molar Refractivity: 49.6627 cm^3
• Polarizability: 18.170633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%