3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

• ChemBase ID: 253787
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: C(=O)(C(C#N)c1ncc(C(F)(F)F)cc1)N1CCOCC1
• Canonical SMILES: N#CC(C(=O)N1CCOCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c14-13(15,16)9-1-2-11(18-8-9)10(7-17)12(20)19-3-5-21-6-4-19/h1-2,8,10H,3-6H2
• InChIKey: MMRRGSLFISDXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• IUPAC Traditional name: 3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• Synonyms: 3-morpholin-4-yl-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

Database IDs

• MDL Number: MFCD09396713
• PubChem SID: 164309697
• PubChem CID: 17480853

CALCULATED PROPERTIES

• Acid pKa: 8.559489
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8699378
• LogD (pH = 7.4): 0.8420557
• Log P: 0.8715573
• Molar Refractivity: 66.7715 cm^3
• Polarizability: 24.666763 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%