2-bromo-5-fluoro-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 99926
• Molecular Formular: C13H17BrFNO
• Molecular Mass: 302.1825832
• Monoisotopic Mass: 301.04775439
• SMILES: N(C(=O)c1cc(ccc1Br)F)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(F)ccc1Br)C(C)C)C
• InChI: InChI=1S/C13H17BrFNO/c1-8(2)16(9(3)4)13(17)11-7-10(15)5-6-12(11)14/h5-9H,1-4H3
• InChIKey: XQHRWTNPRMQUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N,N-diisopropylbenzamide
• Synonyms: 2-Bromo-N,N-diisopropyl-5-fluorobenzamide

Database IDs

• MDL Number: MFCD09800912
• PubChem SID: 162086172
• PubChem CID: 26986192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7294583
• LogD (pH = 7.4): 3.7294588
• Log P: 3.7294588
• Molar Refractivity: 71.1038 cm^3
• Polarizability: 26.726326 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant