1-[2-(4-fluorophenyl)cyclopropyl]ethan-1-one

• ChemBase ID: 263358
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: C1(C(C1)c1ccc(cc1)F)C(=O)C
• Canonical SMILES: CC(=O)C1CC1c1ccc(cc1)F
• InChI: InChI=1S/C11H11FO/c1-7(13)10-6-11(10)8-2-4-9(12)5-3-8/h2-5,10-11H,6H2,1H3
• InChIKey: SESKHXRAACJREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)cyclopropyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)cyclopropyl]ethanone
• Synonyms: 1-[2-(4-fluorophenyl)cyclopropyl]ethan-1-one

Database IDs

• MDL Number: MFCD01315497
• PubChem SID: 164319268
• PubChem CID: 5178958

CALCULATED PROPERTIES

• Acid pKa: 19.38014
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.449601
• LogD (pH = 7.4): 2.449601
• Log P: 2.449601
• Molar Refractivity: 48.454 cm^3
• Polarizability: 18.53496 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%