[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase ID: 775993
• Molecular Formular: C18H20ClF2NO2
• Molecular Mass: 355.8067064
• Monoisotopic Mass: 355.11506301
• SMILES: c1(c(cc(cc1Cl)CN(Cc1c(F)cccc1)CCOC)F)OC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C18H20ClF2NO2/c1-23-8-7-22(12-14-5-3-4-6-16(14)20)11-13-9-15(19)18(24-2)17(21)10-13/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: KXAMGVRYXOCACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• Synonyms: (3-chloro-5-fluoro-4-methoxybenzyl)(2-fluorobenzyl)(2-methoxyethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9936807
• LogD (pH = 7.4): 4.2241154
• Log P: 4.3239174
• Molar Refractivity: 91.9576 cm^3
• Polarizability: 35.119953 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.47
• LOG S: -4.61
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 8