3-phenoxy-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 855817
• Molecular Formular: C14H16F3NO3
• Molecular Mass: 303.2769496
• Monoisotopic Mass: 303.10822804
• SMILES: C(C1CN(C(=O)CCOc2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)12-10-18(7-9-21-12)13(19)6-8-20-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: TXIAMFHGCAQZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-phenoxy-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-(3-phenoxypropanoyl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.967343
• LogD (pH = 7.4): 1.967343
• Log P: 1.967343
• Molar Refractivity: 69.1156 cm^3
• Polarizability: 26.307978 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.72
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5