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

• ChemBase ID: 98628
• Molecular Formular: C9H5F5N2S
• Molecular Mass: 268.206416
• Monoisotopic Mass: 268.00936027
• SMILES: Nc1cccc(c1C#N)SC(C(F)(F)F)(F)F
• Canonical SMILES: N#Cc1c(cccc1N)SC(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F5N2S/c10-8(11,12)9(13,14)17-7-3-1-2-6(16)5(7)4-15/h1-3H,16H2
• InChIKey: JGAFJAONZGYXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105232
• PubChem CID: 45933692

CALCULATED PROPERTIES

• Acid pKa: 19.661581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0470343
• LogD (pH = 7.4): 3.0470762
• Log P: 3.047077
• Molar Refractivity: 55.4545 cm^3
• Polarizability: 19.23667 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench