3-(4-ethylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 320483
• Molecular Formular: C16H20F3NO2
• Molecular Mass: 315.3307096
• Monoisotopic Mass: 315.14461355
• SMILES: C(C1CN(C(=O)CCc2ccc(cc2)CC)CCO1)(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-2-12-3-5-13(6-4-12)7-8-15(21)20-9-10-22-14(11-20)16(17,18)19/h3-6,14H,2,7-11H2,1H3
• InChIKey: QLTDXIIUSBTIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(4-ethylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-[3-(4-ethylphenyl)propanoyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.450325
• LogD (pH = 7.4): 3.4503253
• Log P: 3.4503253
• Molar Refractivity: 77.4192 cm^3
• Polarizability: 29.10621 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.0
• LOG S: -4.92
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5