2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

• ChemBase ID: 72385
• Molecular Formular: C11H7BrF7NO
• Molecular Mass: 382.0722024
• Monoisotopic Mass: 380.95992339
• SMILES: c1(c(c(c(c(c1F)F)NC(=O)C(Br)CC)F)F)C(F)(F)F
• Canonical SMILES: CCC(C(=O)Nc1c(F)c(F)c(c(c1F)F)C(F)(F)F)Br
• InChI: InChI=1S/C11H7BrF7NO/c1-2-3(12)10(21)20-9-7(15)5(13)4(11(17,18)19)6(14)8(9)16/h3H,2H2,1H3,(H,20,21)
• InChIKey: IYOZHYHUFADSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• IUPAC Traditional name: 2-bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• Synonyms: 2-Bromo-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

Database IDs

• PubChem SID: 162104288
• PubChem CID: 71300030

CALCULATED PROPERTIES

• Acid pKa: 10.056119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4737267
• LogD (pH = 7.4): 4.4728284
• Log P: 4.473738
• Molar Refractivity: 64.5149 cm^3
• Polarizability: 22.911644 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT