2-[(3-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine

• ChemBase ID: 742619
• Molecular Formular: C16H22F3NO2
• Molecular Mass: 317.3465896
• Monoisotopic Mass: 317.16026361
• SMILES: C(F)(F)(F)CCCN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C16H22F3NO2/c1-21-14-5-2-4-13(10-14)11-15-12-20(8-9-22-15)7-3-6-16(17,18)19/h2,4-5,10,15H,3,6-9,11-12H2,1H3
• InChIKey: YGHQCJNVDOKAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-(4,4,4-trifluorobutyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9532764
• LogD (pH = 7.4): 3.272811
• Log P: 3.4009597
• Molar Refractivity: 79.2205 cm^3
• Polarizability: 30.054514 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -3.2
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7