4-(anthracene-9-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 494253
• Molecular Formular: C20H16F3NO2
• Molecular Mass: 359.3417496
• Monoisotopic Mass: 359.11331342
• SMILES: C(=O)(c1c2c(cc3c1cccc3)cccc2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1c2ccccc2cc2c1cccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO2/c21-20(22,23)17-12-24(9-10-26-17)19(25)18-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)18/h1-8,11,17H,9-10,12H2
• InChIKey: PJOGTDOWIBXEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(anthracene-9-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(anthracene-9-carbonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-(9-anthrylcarbonyl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0465546
• LogD (pH = 7.4): 4.0465546
• Log P: 4.0465546
• Molar Refractivity: 92.025 cm^3
• Polarizability: 36.424545 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -5.88
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2