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

• ChemBase ID: 61677
• Molecular Formular: C13H14ClFN2O2
• Molecular Mass: 284.7138632
• Monoisotopic Mass: 284.0727836
• SMILES: N1(C(=O)OC2(C1)CCNCC2)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)N1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C13H14ClFN2O2/c14-9-1-2-11(10(15)7-9)17-8-13(19-12(17)18)3-5-16-6-4-13/h1-2,7,16H,3-6,8H2
• InChIKey: RIXHSADSVPAZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20232921
• PubChem SID: 162027418
• PubChem CID: 56773870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3818889
• LogD (pH = 7.4): -0.6787926
• Log P: 1.837062
• Molar Refractivity: 68.7587 cm^3
• Polarizability: 26.811462 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%