1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 239491
• Molecular Formular: C14H17FO3
• Molecular Mass: 252.2813832
• Monoisotopic Mass: 252.11617262
• SMILES: c1(cc(c(OCC2OCCCC2)cc1)F)C(=O)C
• Canonical SMILES: Fc1cc(ccc1OCC1CCCCO1)C(=O)C
• InChI: InChI=1S/C14H17FO3/c1-10(16)11-5-6-14(13(15)8-11)18-9-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7,9H2,1H3
• InChIKey: IYYQNQUYWPSOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11524189
• PubChem SID: 164295401
• PubChem CID: 43188692

CALCULATED PROPERTIES

• Acid pKa: 16.05368
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3790817
• LogD (pH = 7.4): 2.3790817
• Log P: 2.3790817
• Molar Refractivity: 65.9961 cm^3
• Polarizability: 25.446077 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%