2,3-difluoro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 97966
• Molecular Formular: C8H2F5N
• Molecular Mass: 207.100196
• Monoisotopic Mass: 207.01074017
• SMILES: Fc1c(ccc(c1F)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F5N/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-2H
• InChIKey: FBNHHKLZBCDJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyano-2,3-difluorobenzotrifluoride; 2,3-Difluoro-4-(trifluoromethyl)benzonitrile 98%

Database IDs

• MDL Number: MFCD00236258
• PubChem SID: 162084443
• PubChem CID: 2737077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9925942
• LogD (pH = 7.4): 2.9925942
• Log P: 2.9925942
• Molar Refractivity: 38.1861 cm^3
• Polarizability: 13.241365 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic