2-{[(3-ethoxyphenyl)methyl](4,4,4-trifluorobutyl)amino}ethan-1-ol

• ChemBase ID: 840095
• Molecular Formular: C15H22F3NO2
• Molecular Mass: 305.3358896
• Monoisotopic Mass: 305.16026361
• SMILES: C(F)(F)(F)CCCN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC)CCCC(F)(F)F
• InChI: InChI=1S/C15H22F3NO2/c1-2-21-14-6-3-5-13(11-14)12-19(9-10-20)8-4-7-15(16,17)18/h3,5-6,11,20H,2,4,7-10,12H2,1H3
• InChIKey: QZKRAQUBLYOLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl](4,4,4-trifluorobutyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl](4,4,4-trifluorobutyl)amino}ethanol
• Synonyms: 2-[(3-ethoxybenzyl)(4,4,4-trifluorobutyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2816385
• LogD (pH = 7.4): 1.293809
• Log P: 2.937738
• Molar Refractivity: 76.7617 cm^3
• Polarizability: 28.940712 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.9
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9