4-[6-chloro-5-nitro-4-(trifluoromethyl)pyridin-2-yl]morpholine

• ChemBase ID: 53971
• Molecular Formular: C10H9ClF3N3O3
• Molecular Mass: 311.6449696
• Monoisotopic Mass: 311.0284535
• SMILES: N1(CCOCC1)c1cc(c(c(n1)Cl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc(cc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C10H9ClF3N3O3/c11-9-8(17(18)19)6(10(12,13)14)5-7(15-9)16-1-3-20-4-2-16/h5H,1-4H2
• InChIKey: NFXGUTCZTILBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-chloro-5-nitro-4-(trifluoromethyl)pyridin-2-yl]morpholine
• IUPAC Traditional name: 4-[6-chloro-5-nitro-4-(trifluoromethyl)pyridin-2-yl]morpholine
• Synonyms: 4'-(6-Chloro-5-nitro-4-(trifluoromethyl)pyridin-2-yl)morpholine

Database IDs

• MDL Number: MFCD11052355
• PubChem SID: 162058734
• PubChem CID: 50998860

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8816288
• LogD (pH = 7.4): 2.8816288
• Log P: 2.8816288
• Molar Refractivity: 66.8822 cm^3
• Polarizability: 23.377811 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%