2-{[3-(trifluoromethyl)phenyl]methylidene}propanedinitrile

• ChemBase ID: 95013
• Molecular Formular: C11H5F3N2
• Molecular Mass: 222.1660096
• Monoisotopic Mass: 222.04048283
• SMILES: FC(c1cccc(c1)C=C(C#N)C#N)(F)F
• Canonical SMILES: N#CC(=Cc1cccc(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C11H5F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-5H
• InChIKey: IAGXCFRBKLIQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]methylidene}propanedinitrile
• Synonyms: 3-(Trifluoromethyl)benzalmalononitrile 97%

Database IDs

• MDL Number: MFCD00811606
• PubChem SID: 162081664
• PubChem CID: 37582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0504088
• LogD (pH = 7.4): 3.0504088
• Log P: 3.0504088
• Molar Refractivity: 53.0665 cm^3
• Polarizability: 18.36251 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant