4-[(1-benzyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 842652
• Molecular Formular: C14H16F3N5O
• Molecular Mass: 327.3049496
• Monoisotopic Mass: 327.13069482
• SMILES: c1(n(nnn1)Cc1ccccc1)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)Cc1nnnn1Cc1ccccc1)(F)F
• InChI: InChI=1S/C14H16F3N5O/c15-14(16,17)12-9-21(6-7-23-12)10-13-18-19-20-22(13)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: FEJKJZMADSMWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8808166
• LogD (pH = 7.4): 1.8880183
• Log P: 1.8881109
• Molar Refractivity: 90.2117 cm^3
• Polarizability: 28.668259 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.29
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5