1-[4-(cyclohexyloxy)-3-fluorophenyl]ethan-1-one

• ChemBase ID: 236476
• Molecular Formular: C14H17FO2
• Molecular Mass: 236.2819832
• Monoisotopic Mass: 236.121258
• SMILES: c1(c(cc(C(=O)C)cc1)F)OC1CCCCC1
• Canonical SMILES: Fc1cc(ccc1OC1CCCCC1)C(=O)C
• InChI: InChI=1S/C14H17FO2/c1-10(16)11-7-8-14(13(15)9-11)17-12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3
• InChIKey: PASDIJZXLAUSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclohexyloxy)-3-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclohexyloxy)-3-fluorophenyl]ethanone
• Synonyms: 1-[4-(cyclohexyloxy)-3-fluorophenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11136867
• PubChem SID: 164292386
• PubChem CID: 28414444

CALCULATED PROPERTIES

• Acid pKa: 16.05319
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3151946
• LogD (pH = 7.4): 3.3151946
• Log P: 3.3151946
• Molar Refractivity: 64.1546 cm^3
• Polarizability: 24.723135 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%