2-amino-6-[(trifluoromethyl)sulfanyl]benzonitrile

• ChemBase ID: 98634
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: Nc1cccc(c1C#N)SC(F)(F)F
• Canonical SMILES: N#Cc1c(cccc1N)SC(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)14-7-3-1-2-6(13)5(7)4-12/h1-3H,13H2
• InChIKey: VSESFVXQDYGDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(trifluoromethyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 2-amino-6-[(trifluoromethyl)sulfanyl]benzonitrile
• Synonyms: 2-Amino-6-[(trifluoromethyl)sulphanyl]benzonitrile; 2-Amino-6-(trifluoromethylthio)benzonitrile

Database IDs

• PubChem SID: 162105158
• PubChem CID: 45933693

CALCULATED PROPERTIES

• Acid pKa: 19.568996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9691024
• LogD (pH = 7.4): 2.9691417
• Log P: 2.9691422
• Molar Refractivity: 49.4655 cm^3
• Polarizability: 17.591152 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench