4-(4-fluorophenyl)cyclohex-3-en-1-one

• ChemBase ID: 247371
• Molecular Formular: C12H11FO
• Molecular Mass: 190.2135432
• Monoisotopic Mass: 190.07939319
• SMILES: C1(=CCC(=O)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-3,5-6H,4,7-8H2
• InChIKey: XODDALSHJPOPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)cyclohex-3-en-1-one
• IUPAC Traditional name: 4-(4-fluorophenyl)cyclohex-3-en-1-one
• Synonyms: 4-(4-fluorophenyl)cyclohex-3-en-1-one

Database IDs

• MDL Number: MFCD12827842
• PubChem SID: 164303281
• PubChem CID: 22610268

CALCULATED PROPERTIES

• Acid pKa: 15.729013
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.784873
• LogD (pH = 7.4): 2.784873
• Log P: 2.784873
• Molar Refractivity: 53.9574 cm^3
• Polarizability: 20.200699 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%