2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase ID: 22168
• Molecular Formular: C13H15F3N2O3
• Molecular Mass: 304.2650096
• Monoisotopic Mass: 304.10347701
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CC(OC(C1)C)C)C(F)(F)F
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: BIASKZQAUHXFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: 2,6-Dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine; 2,6-Dimethyl-4-[(2-nitro-4-(trifluoromethyl)-phenyl]morpholine

Database IDs

• MDL Number: MFCD02018696
• PubChem SID: 160985475
• PubChem CID: 3911191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.513772
• LogD (pH = 7.4): 3.513772
• Log P: 3.513772
• Molar Refractivity: 71.6971 cm^3
• Polarizability: 25.64066 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61°C

Safety Information

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