3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 61686
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: C1(=O)N(CC2(O1)CCNCC2)c1ccc(cc1)F
• Canonical SMILES: O=C1OC2(CN1c1ccc(cc1)F)CCNCC2
• InChI: InChI=1S/C13H15FN2O2/c14-10-1-3-11(4-2-10)16-9-13(18-12(16)17)5-7-15-8-6-13/h1-4,15H,5-9H2
• InChIKey: FQIMMUOGSMFIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one; 3-(4-Fluorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one

Database IDs

• MDL Number: MFCD20232922
• PubChem SID: 162027427
• PubChem CID: 56773877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9859335
• LogD (pH = 7.4): -1.2828373
• Log P: 1.2330173
• Molar Refractivity: 63.9539 cm^3
• Polarizability: 24.876432 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%