2-bromo-N-tert-butyl-5-fluorobenzamide

• ChemBase ID: 99860
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: N(C(C)(C)C)C(=O)c1cc(ccc1Br)F
• Canonical SMILES: O=C(c1cc(F)ccc1Br)NC(C)(C)C
• InChI: InChI=1S/C11H13BrFNO/c1-11(2,3)14-10(15)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3,(H,14,15)
• InChIKey: SSXSKZCGJIFORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-tert-butyl-5-fluorobenzamide
• IUPAC Traditional name: 2-bromo-N-tert-butyl-5-fluorobenzamide
• Synonyms: 2-Bromo-N-(tert-butyl)-5-fluorobenzamide 98%

Database IDs

• CAS Number: 941294-23-1
• MDL Number: MFCD09475888
• PubChem SID: 162086107
• PubChem CID: 24700565

CALCULATED PROPERTIES

• Acid pKa: 13.284251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0129762
• LogD (pH = 7.4): 3.012976
• Log P: 3.0129764
• Molar Refractivity: 61.6779 cm^3
• Polarizability: 23.105383 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant