3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 796982
• Molecular Formular: C11H5F6N
• Molecular Mass: 265.1545192
• Monoisotopic Mass: 265.03261849
• SMILES: C(=CC#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H
• InChIKey: XZINYAZSRZTYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-(3,5-Bis(trifluoroMethyl)phenyl)acrylonitrile

Database IDs

• CAS Number: 175136-63-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.116399
• LogD (pH = 7.4): 4.116399
• Log P: 4.116399
• Molar Refractivity: 53.9866 cm^3
• Polarizability: 18.200836 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%