4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine

• ChemBase ID: 617875
• Molecular Formular: C14H19F2NO2
• Molecular Mass: 271.3029664
• Monoisotopic Mass: 271.13838529
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1CN1CCOC(C1)(C)C)F)F
• InChI: InChI=1S/C14H19F2NO2/c1-14(2)9-17(6-7-19-14)8-10-12(18-3)5-4-11(15)13(10)16/h4-5H,6-9H2,1-3H3
• InChIKey: NTBNMSMWNBLSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine
• IUPAC Traditional name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine
• Synonyms: 4-(2,3-difluoro-6-methoxybenzyl)-2,2-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.22395
• LogD (pH = 7.4): 2.5156894
• Log P: 2.5210264
• Molar Refractivity: 69.6282 cm^3
• Polarizability: 26.605034 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -2.1
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3