2-bromo-5-fluoro-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 99906
• Molecular Formular: C9H9BrFNO2
• Molecular Mass: 262.0756632
• Monoisotopic Mass: 260.98006875
• SMILES: O=C(c1c(ccc(c1)F)Br)NCCO
• Canonical SMILES: OCCNC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C9H9BrFNO2/c10-8-2-1-6(11)5-7(8)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)
• InChIKey: JWEKNEISRBEANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N-(2-hydroxyethyl)benzamide
• Synonyms: 2-Bromo-5-fluoro-N-(2-hydroxyethyl)benzamide

Database IDs

• MDL Number: MFCD09800913
• PubChem SID: 162086153
• PubChem CID: 26986103

CALCULATED PROPERTIES

• Acid pKa: 12.99654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2689147
• LogD (pH = 7.4): 1.2689137
• Log P: 1.2689147
• Molar Refractivity: 54.1646 cm^3
• Polarizability: 20.227375 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant