2-[(4-fluorophenyl)methyl]-4-[(2E)-2-methylbut-2-en-1-yl]morpholine

• ChemBase ID: 497659
• Molecular Formular: C16H22FNO
• Molecular Mass: 263.3503832
• Monoisotopic Mass: 263.16854255
• SMILES: N1(C/C(=C/C)/C)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: C/C=C(/CN1CCOC(C1)Cc1ccc(cc1)F)\C
• InChI: InChI=1S/C16H22FNO/c1-3-13(2)11-18-8-9-19-16(12-18)10-14-4-6-15(17)7-5-14/h3-7,16H,8-12H2,1-2H3/b13-3+
• InChIKey: HLAOUTDSJJWHGH-QLKAYGNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-[(2E)-2-methylbut-2-en-1-yl]morpholine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-[(2E)-2-methylbut-2-en-1-yl]morpholine
• Synonyms: 2-(4-fluorobenzyl)-4-[(2E)-2-methyl-2-buten-1-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.790816
• LogD (pH = 7.4): 3.3128276
• Log P: 3.5485184
• Molar Refractivity: 77.435 cm^3
• Polarizability: 29.56159 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.1
• LOG S: -3.15
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4