4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 683119
• Molecular Formular: C15H16F3NO2
• Molecular Mass: 299.2882496
• Monoisotopic Mass: 299.11331342
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)CC(C(F)(F)F)OCC1
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-2-3-11-4-6-12(7-5-11)14(20)19-8-9-21-13(10-19)15(16,17)18/h2,4-7,13H,1,3,8-10H2
• InChIKey: MQSRKXVLGOXZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-(4-allylbenzoyl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1661718
• LogD (pH = 7.4): 3.1661718
• Log P: 3.1661718
• Molar Refractivity: 73.4119 cm^3
• Polarizability: 26.90744 Å^3
• Polar Surface Area: 29.54 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: 2.02
• LOG S: -3.11
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4