2-bromo-N-(2,3,5,6-tetrafluorophenyl)butanamide

• ChemBase ID: 72388
• Molecular Formular: C10H8BrF4NO
• Molecular Mass: 314.0742328
• Monoisotopic Mass: 312.97253876
• SMILES: c1(NC(=O)C(Br)CC)c(c(cc(c1F)F)F)F
• Canonical SMILES: CCC(C(=O)Nc1c(F)c(F)cc(c1F)F)Br
• InChI: InChI=1S/C10H8BrF4NO/c1-2-4(11)10(17)16-9-7(14)5(12)3-6(13)8(9)15/h3-4H,2H2,1H3,(H,16,17)
• InChIKey: QXJONGUKPNBQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,3,5,6-tetrafluorophenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2,3,5,6-tetrafluorophenyl)butanamide
• Synonyms: 2-Bromo-N-(2,3,5,6-tetrafluorophenyl)butanamide

Database IDs

• PubChem SID: 162104317
• PubChem CID: 56766685

CALCULATED PROPERTIES

• Acid pKa: 10.070226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5958786
• LogD (pH = 7.4): 3.5950089
• Log P: 3.5958896
• Molar Refractivity: 58.5412 cm^3
• Polarizability: 21.12592 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT