4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 413453
• Molecular Formular: C9H9ClF3N3O
• Molecular Mass: 267.6354696
• Monoisotopic Mass: 267.03862426
• SMILES: C(C1CN(c2nnc(cc2)Cl)CCO1)(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H9ClF3N3O/c10-7-1-2-8(15-14-7)16-3-4-17-6(5-16)9(11,12)13/h1-2,6H,3-5H2
• InChIKey: VWLZXEFKSGZQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0987215
• LogD (pH = 7.4): 2.0988874
• Log P: 2.0988896
• Molar Refractivity: 58.5674 cm^3
• Polarizability: 20.451756 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.19
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2