2-{4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid

• ChemBase ID: 316959
• Molecular Formular: C15H15F4NO5
• Molecular Mass: 365.2769128
• Monoisotopic Mass: 365.08863547
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C15H15F4NO5/c16-14(17)15(18,19)25-11-4-2-1-3-10(11)13(23)20-5-6-24-8-9(20)7-12(21)22/h1-4,9,14H,5-8H2,(H,21,22)
• InChIKey: JKKPPMXBLLTZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0092835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48373172
• LogD (pH = 7.4): -1.1694177
• Log P: 1.9843041
• Molar Refractivity: 76.0472 cm^3
• Polarizability: 28.565578 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.82
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5