(4aR,8aR)-4-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 531016
• Molecular Formular: C16H20F3NO
• Molecular Mass: 299.3313096
• Monoisotopic Mass: 299.14969893
• SMILES: N1(Cc2c(C(F)(F)F)cccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: FC(c1ccccc1CN1CCO[C@H]2[C@H]1CCCC2)(F)F
• InChI: InChI=1S/C16H20F3NO/c17-16(18,19)13-6-2-1-5-12(13)11-20-9-10-21-15-8-4-3-7-14(15)20/h1-2,5-6,14-15H,3-4,7-11H2/t14-,15-/m1/s1
• InChIKey: YPILMXYEDQMIRS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[2-(trifluoromethyl)benzyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6336436
• LogD (pH = 7.4): 3.8832085
• Log P: 3.9884596
• Molar Refractivity: 75.7323 cm^3
• Polarizability: 28.669693 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -3.19
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3