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

• ChemBase ID: 100507
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: O(c1cccc(c1)C(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
• InChIKey: KPMFINNCXQBIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458118
• PubChem SID: 162086318
• PubChem CID: 26986343

CALCULATED PROPERTIES

• Acid pKa: 12.865826
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9121823
• LogD (pH = 7.4): 2.9121807
• Log P: 2.9121823
• Molar Refractivity: 44.8545 cm^3
• Polarizability: 17.781929 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true