2-(3-bromophenyl)-2,2-difluoroethanethioamide

• ChemBase ID: 277500
• Molecular Formular: C8H6BrF2NS
• Molecular Mass: 266.1057464
• Monoisotopic Mass: 264.93723864
• SMILES: C(C(=S)N)(c1cc(Br)ccc1)(F)F
• Canonical SMILES: Brc1cccc(c1)C(C(=S)N)(F)F
• InChI: InChI=1S/C8H6BrF2NS/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: XAXJABNKNUBAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2,2-difluoroethanethioamide
• IUPAC Traditional name: 2-(3-bromophenyl)-2,2-difluoroethanethioamide
• Synonyms: 2-(3-bromophenyl)-2,2-difluoroethanethioamide

Database IDs

• MDL Number: MFCD19686453
• PubChem SID: 164333410
• PubChem CID: 54594647

CALCULATED PROPERTIES

• Acid pKa: -5.3506565
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.261583
• LogD (pH = 7.4): 2.7786157
• Log P: 3.2306821
• Molar Refractivity: 54.9203 cm^3
• Polarizability: 20.953539 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%