5-fluoro-3H-spiro[2-benzofuran-1,4'-piperidine]-5'-one

• ChemBase ID: 798929
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: C12(OCc3cc(ccc13)F)CCNCC2=O
• Canonical SMILES: Fc1ccc2c(c1)COC12CCNCC1=O
• InChI: InChI=1S/C12H12FNO2/c13-9-1-2-10-8(5-9)7-16-12(10)3-4-14-6-11(12)15/h1-2,5,14H,3-4,6-7H2
• InChIKey: UZQBDKGXXKBRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3H-spiro[2-benzofuran-1,4'-piperidine]-5'-one
• IUPAC Traditional name: 5-fluoro-3H-spiro[2-benzofuran-1,4'-piperidine]-5'-one
• Synonyms: 5-Fluoro-3H-spiro[2-benzofuran-1,4’-piperidine-3-one

Database IDs

• CAS Number: 707541-47-7

CALCULATED PROPERTIES

• Acid pKa: 15.305206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19035637
• LogD (pH = 7.4): 1.1831363
• Log P: 1.2353601
• Molar Refractivity: 56.7725 cm^3
• Polarizability: 21.892136 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%