3-bromo-N-butyl-4-fluorobenzamide

• ChemBase ID: 797201
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: c1(cc(c(cc1)F)Br)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C11H13BrFNO/c1-2-3-6-14-11(15)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• InChIKey: YFOVUPQZPZUAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butyl-4-fluorobenzamide
• IUPAC Traditional name: 3-bromo-N-butyl-4-fluorobenzamide
• Synonyms: 3-BroMo-N-butyl-4-fluorobenzaMide

Database IDs

• CAS Number: 1065074-05-6

CALCULATED PROPERTIES

• Acid pKa: 14.453746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2829156
• LogD (pH = 7.4): 3.2829158
• Log P: 3.2829158
• Molar Refractivity: 61.7459 cm^3
• Polarizability: 23.108824 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%