2-{[2-(trifluoromethoxy)phenyl]methylidene}propanedinitrile

• ChemBase ID: 96382
• Molecular Formular: C11H5F3N2O
• Molecular Mass: 238.1654096
• Monoisotopic Mass: 238.03539745
• SMILES: N#CC(=Cc1ccccc1OC(F)(F)F)C#N
• Canonical SMILES: N#CC(=Cc1ccccc1OC(F)(F)F)C#N
• InChI: InChI=1S/C11H5F3N2O/c12-11(13,14)17-10-4-2-1-3-9(10)5-8(6-15)7-16/h1-5H
• InChIKey: DXODVZSJFKMLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethoxy)phenyl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[2-(trifluoromethoxy)phenyl]methylidene}propanedinitrile
• Synonyms: 2-[2-(trifluoromethoxy)benzylidene]malononitrile

Database IDs

• MDL Number: MFCD00099862
• PubChem SID: 162083031
• PubChem CID: 2781420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.603672
• LogD (pH = 7.4): 3.603672
• Log P: 3.603672
• Molar Refractivity: 50.1631 cm^3
• Polarizability: 19.148138 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true