[2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase ID: 610544
• Molecular Formular: C17H20F3NO
• Molecular Mass: 311.3420096
• Monoisotopic Mass: 311.14969893
• SMILES: C(CC(NCCc1c2c(ccc1OC)cccc2)C)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1CCNC(CC(F)(F)F)C)cccc2
• InChI: InChI=1S/C17H20F3NO/c1-12(11-17(18,19)20)21-10-9-15-14-6-4-3-5-13(14)7-8-16(15)22-2/h3-8,12,21H,9-11H2,1-2H3
• InChIKey: BUVNJYGLCJHOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC Traditional name: [2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• Synonyms: 4,4,4-trifluoro-N-[2-(2-methoxy-1-naphthyl)ethyl]butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.786801
• LogD (pH = 7.4): 2.1847503
• Log P: 3.9943168
• Molar Refractivity: 81.2951 cm^3
• Polarizability: 31.926382 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -3.41
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6