2-bromo-N-butyl-5-fluorobenzamide

• ChemBase ID: 99903
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: Brc1c(cc(cc1)F)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C11H13BrFNO/c1-2-3-6-14-11(15)9-7-8(13)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• InChIKey: MPKWJFNGQIMVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-butyl-5-fluorobenzamide
• IUPAC Traditional name: 2-bromo-N-butyl-5-fluorobenzamide
• Synonyms: 2-Bromo-N-butyl-5-fluorobenzamide

Database IDs

• MDL Number: MFCD09800917
• PubChem SID: 162086150
• PubChem CID: 24704025

CALCULATED PROPERTIES

• Acid pKa: 13.029296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2829156
• LogD (pH = 7.4): 3.2829149
• Log P: 3.2829158
• Molar Refractivity: 61.7459 cm^3
• Polarizability: 23.105433 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant