4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethylmorpholine

• ChemBase ID: 95272
• Molecular Formular: C13H14ClF3N2O3
• Molecular Mass: 338.7100696
• Monoisotopic Mass: 338.06450466
• SMILES: N1(c2c(cc(c(c2)Cl)C(F)(F)F)[N+](=O)[O-])CC(C)OC(C1)C
• Canonical SMILES: CC1OC(C)CN(C1)c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O3/c1-7-5-18(6-8(2)22-7)11-4-10(14)9(13(15,16)17)3-12(11)19(20)21/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: YBVFTSNQPZRHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethylmorpholine
• IUPAC Traditional name: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethylmorpholine
• Synonyms: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD01569665
• PubChem SID: 162081922
• PubChem CID: 2779475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1178164
• LogD (pH = 7.4): 4.1178164
• Log P: 4.1178164
• Molar Refractivity: 76.5019 cm^3
• Polarizability: 27.64728 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true