3-oxo-3-[2-(trifluoromethoxy)phenyl]propanenitrile

• ChemBase ID: 100506
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: O(c1c(cccc1)C(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-9-4-2-1-3-7(9)8(15)5-6-14/h1-4H,5H2
• InChIKey: OQOKGOUOTDCESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[2-(trifluoromethoxy)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[2-(trifluoromethoxy)phenyl]propanenitrile
• Synonyms: 2-(Trifluoromethoxy)benzoylacetonitrile; 3-Oxo-3-(2-trifluoromethoxy-phenyl)-propionitrile

Database IDs

• CAS Number: 914636-80-9
• MDL Number: MFCD08458117
• PubChem SID: 162087399
• PubChem CID: 26986341

CALCULATED PROPERTIES

• Acid pKa: 8.134965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9111779
• LogD (pH = 7.4): 2.8388734
• Log P: 2.9121823
• Molar Refractivity: 44.8545 cm^3
• Polarizability: 17.783825 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%