2-fluorobenzene-1,3,5-tricarbonitrile

• ChemBase ID: 95512
• Molecular Formular: C9H2FN3
• Molecular Mass: 171.1306832
• Monoisotopic Mass: 171.0232753
• SMILES: N#Cc1c(c(cc(c1)C#N)C#N)F
• Canonical SMILES: N#Cc1cc(C#N)c(c(c1)C#N)F
• InChI: InChI=1S/C9H2FN3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2H
• InChIKey: QDJOGIDHYNTWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzene-1,3,5-tricarbonitrile
• IUPAC Traditional name: 2-fluorobenzene-1,3,5-tricarbonitrile
• Synonyms: 2-fluorobenzene-1,3,5-tricarbonitrile

Database IDs

• MDL Number: MFCD00109300
• PubChem SID: 162082161
• PubChem CID: 2779890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6842363
• LogD (pH = 7.4): 1.6842363
• Log P: 1.6842363
• Molar Refractivity: 43.4392 cm^3
• Polarizability: 15.542943 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true