2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethan-1-amine

• ChemBase ID: 579629
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: N1(C(=O)c2ccc(cc2)CCN)CC(C(F)(F)F)OCC1
• Canonical SMILES: NCCc1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)12-9-19(7-8-21-12)13(20)11-3-1-10(2-4-11)5-6-18/h1-4,12H,5-9,18H2
• InChIKey: XNHNCVVOKYXDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethanamine
• Synonyms: 2-(4-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 26.805765 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5252485
• LogD (pH = 7.4): -0.78410935
• Log P: 1.4820307
• Molar Refractivity: 72.353 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -2.92