2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

• ChemBase ID: 532510
• Molecular Formular: C14H15Cl2F4NO
• Molecular Mass: 360.1746128
• Monoisotopic Mass: 359.04668235
• SMILES: C(CCN1CC(c2cc(c(cc2)Cl)Cl)OCC1)(C(F)F)(F)F
• Canonical SMILES: FC(C(CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl)(F)F)F
• InChI: InChI=1S/C14H15Cl2F4NO/c15-10-2-1-9(7-11(10)16)12-8-21(5-6-22-12)4-3-14(19,20)13(17)18/h1-2,7,12-13H,3-6,8H2
• InChIKey: XYMIJSGQHBAZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0391245
• LogD (pH = 7.4): 4.394215
• Log P: 4.40128
• Molar Refractivity: 76.6352 cm^3
• Polarizability: 29.562897 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -4.15
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5