2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 98937
• Molecular Formular: C9H5F4NO
• Molecular Mass: 219.1357128
• Monoisotopic Mass: 219.03072667
• SMILES: N#CCc1c(c(ccc1)OC(F)(F)F)F
• Canonical SMILES: N#CCc1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C9H5F4NO/c10-8-6(4-5-14)2-1-3-7(8)15-9(11,12)13/h1-3H,4H2
• InChIKey: ARBIPBYGYZWBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 3-(Cyanomethyl)-alpha,alpha,alpha,2-tetrafluoroanisole; 2-Fluoro-3-(trifluoromethoxy)benzyl cyanide; 2-Fluoro-3-(trifluoromethoxy)phenylacetonitrile

Database IDs

• MDL Number: MFCD12026475
• PubChem SID: 162085263
• PubChem CID: 45933732

CALCULATED PROPERTIES

• Acid pKa: 11.945847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2427564
• LogD (pH = 7.4): 3.2427442
• Log P: 3.2427566
• Molar Refractivity: 39.6316 cm^3
• Polarizability: 15.718577 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant