2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile

• ChemBase ID: 95007
• Molecular Formular: C12H4F6N2
• Molecular Mass: 290.1639792
• Monoisotopic Mass: 290.02786746
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C=C(C#N)C#N)(F)F
• Canonical SMILES: N#CC(=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C12H4F6N2/c13-11(14,15)9-2-7(1-8(5-19)6-20)3-10(4-9)12(16,17)18/h1-4H
• InChIKey: AEDPFRYJYDRZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile
• Synonyms: 3,5-Bis(trifluoromethyl)benzylidenemalononitrile; 3,5-Bis(trifluoromethyl)benzalmalononitrile 97%

Database IDs

• MDL Number: MFCD03094178
• PubChem SID: 162081658
• PubChem CID: 2737808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9282575
• LogD (pH = 7.4): 3.9282575
• Log P: 3.9282575
• Molar Refractivity: 59.0402 cm^3
• Polarizability: 19.94609 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant