2-{[4-(trifluoromethoxy)phenyl]methylidene}propanedinitrile

• ChemBase ID: 95012
• Molecular Formular: C11H5F3N2O
• Molecular Mass: 238.1654096
• Monoisotopic Mass: 238.03539745
• SMILES: O(c1ccc(cc1)C=C(C#N)C#N)C(F)(F)F
• Canonical SMILES: N#CC(=Cc1ccc(cc1)OC(F)(F)F)C#N
• InChI: InChI=1S/C11H5F3N2O/c12-11(13,14)17-10-3-1-8(2-4-10)5-9(6-15)7-16/h1-5H
• InChIKey: FQBSVBZEJVVQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethoxy)phenyl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[4-(trifluoromethoxy)phenyl]methylidene}propanedinitrile
• Synonyms: 4-(Trifluoromethoxy)benzylidenemalonitrile; 4-(Trifluoromethoxy)benzalmalononitrile 97%

Database IDs

• MDL Number: MFCD03094180
• PubChem SID: 162081663
• PubChem CID: 845662

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: 19.14604 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant