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

• ChemBase ID: 611966
• Molecular Formular: C18H16F3N5O
• Molecular Mass: 375.3477496
• Monoisotopic Mass: 375.13069482
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)16-12-25(10-11-27-16)17-22-23-24-26(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2
• InChIKey: QQTCMLDXAXVTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.246552
• LogD (pH = 7.4): 4.2465525
• Log P: 4.2465525
• Molar Refractivity: 96.2258 cm^3
• Polarizability: 36.06266 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.73
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4