1-[3-fluoro-4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 233144
• Molecular Formular: C13H16FNO
• Molecular Mass: 221.2706432
• Monoisotopic Mass: 221.12159236
• SMILES: c1(N2CCCCC2)c(cc(C(=O)C)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCCCC1)C(=O)C
• InChI: InChI=1S/C13H16FNO/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: AOKPJIGYKRAPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-fluoro-4-piperidin-1-ylphenyl)ethanone

Database IDs

• MDL Number: MFCD00543920
• PubChem SID: 164289054
• PubChem CID: 775592

CALCULATED PROPERTIES

• Acid pKa: 16.338472
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6320033
• LogD (pH = 7.4): 2.6320052
• Log P: 2.6320052
• Molar Refractivity: 63.2478 cm^3
• Polarizability: 23.340078 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%