(2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine

• ChemBase ID: 710979
• Molecular Formular: C16H20ClF3N2O2
• Molecular Mass: 364.7904096
• Monoisotopic Mass: 364.11654023
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H20ClF3N2O2/c1-21(2)6-5-12-10-22(7-8-24-12)15(23)13-9-11(16(18,19)20)3-4-14(13)17/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: CEPBYHFUIKCQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine
• Synonyms: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]-2-morpholinyl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5887889
• LogD (pH = 7.4): 0.938271
• Log P: 2.6730022
• Molar Refractivity: 87.3375 cm^3
• Polarizability: 32.46598 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3