4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase ID: 95268
• Molecular Formular: C11H10ClF3N2O3
• Molecular Mass: 310.6569096
• Monoisotopic Mass: 310.03320453
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCOCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N1CCOCC1)Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3N2O3/c12-8-6-9(16-1-3-20-4-2-16)10(17(18)19)5-7(8)11(13,14)15/h5-6H,1-4H2
• InChIKey: SLNXEZONKBFODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine

Database IDs

• MDL Number: MFCD01569662
• PubChem SID: 162081918
• PubChem CID: 2779467

CALCULATED PROPERTIES

• Polarizability: 24.071367 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2846665
• LogD (pH = 7.4): 3.2846665
• Log P: 3.2846665
• Molar Refractivity: 67.6643 cm^3