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

• ChemBase ID: 98635
• Molecular Formular: C9H3BrF5NS
• Molecular Mass: 332.087836
• Monoisotopic Mass: 330.9089732
• SMILES: Brc1cccc(c1C#N)SC(C(F)(F)F)(F)F
• Canonical SMILES: N#Cc1c(cccc1Br)SC(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3BrF5NS/c10-6-2-1-3-7(5(6)4-16)17-9(14,15)8(11,12)13/h1-3H
• InChIKey: QPXGBHYGNUUZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105159
• PubChem CID: 45933694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6447554
• LogD (pH = 7.4): 4.6447554
• Log P: 4.6447554
• Molar Refractivity: 58.3769 cm^3
• Polarizability: 21.272175 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench/Light Sensitive