8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 22169
• Molecular Formular: C14H15F3N2O4
• Molecular Mass: 332.2751096
• Monoisotopic Mass: 332.09839163
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC2(CC1)OCCO2)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCC2(CC1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4/c15-14(16,17)10-1-2-11(12(9-10)19(20)21)18-5-3-13(4-6-18)22-7-8-23-13/h1-2,9H,3-8H2
• InChIKey: HRGPJHCEEHVJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 8-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane; 8-[(2-Nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro-[4,5]-decane

Database IDs

• MDL Number: MFCD09038315
• PubChem SID: 160985476
• PubChem CID: 26597747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.562909
• LogD (pH = 7.4): 3.5629127
• Log P: 3.5629127
• Molar Refractivity: 75.6828 cm^3
• Polarizability: 27.533962 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false