4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile

• ChemBase ID: 245220
• Molecular Formular: C8H2F3N3
• Molecular Mass: 197.1167896
• Monoisotopic Mass: 197.02008174
• SMILES: c1(c(c(c(c(c1F)F)N)F)C#N)C#N
• Canonical SMILES: N#Cc1c(C#N)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C8H2F3N3/c9-5-3(1-12)4(2-13)6(10)8(14)7(5)11/h14H2
• InChIKey: DWSBLPOJFMENII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
• Synonyms: 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile

Database IDs

• MDL Number: MFCD00483216
• PubChem SID: 164301130
• PubChem CID: 5029867

CALCULATED PROPERTIES

• Acid pKa: 12.887066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.284618
• LogD (pH = 7.4): 1.2846167
• Log P: 1.284618
• Molar Refractivity: 42.8508 cm^3
• Polarizability: 14.550373 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%