4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 728724
• Molecular Formular: C12H12F3N5O
• Molecular Mass: 299.2517896
• Monoisotopic Mass: 299.09939469
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1nnnn1c1ccccc1)(F)F
• InChI: InChI=1S/C12H12F3N5O/c13-12(14,15)10-8-19(6-7-21-10)11-16-17-18-20(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: MYUZXFNDTLRUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-(1-phenyl-1H-tetrazol-5-yl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5993266
• LogD (pH = 7.4): 2.5993268
• Log P: 2.5993268
• Molar Refractivity: 71.0896 cm^3
• Polarizability: 25.38131 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.68
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3