2-bromo-N-(4-fluorophenyl)-N-methylbutanamide

• ChemBase ID: 35736
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: C(=O)(N(c1ccc(cc1)F)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)N(c1ccc(cc1)F)C)Br
• InChI: InChI=1S/C11H13BrFNO/c1-3-10(12)11(15)14(2)9-6-4-8(13)5-7-9/h4-7,10H,3H2,1-2H3
• InChIKey: HEDYTRLWIOSDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-fluorophenyl)-N-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(4-fluorophenyl)-N-methylbutanamide
• Synonyms: 2-Bromo-N-(4-fluorophenyl)-N-methylbutanamide

Database IDs

• MDL Number: MFCD12027376
• PubChem SID: 160999043
• PubChem CID: 25219790

CALCULATED PROPERTIES

• Acid pKa: 19.240677
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0318499
• LogD (pH = 7.4): 3.0318499
• Log P: 3.0318499
• Molar Refractivity: 61.0079 cm^3
• Polarizability: 23.20427 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false