4-bromo-2-fluoro-N,N-dimethylaniline

• ChemBase ID: 94803
• Molecular Formular: C8H9BrFN
• Molecular Mass: 218.0661632
• Monoisotopic Mass: 216.99023951
• SMILES: N(c1c(cc(cc1)Br)F)(C)C
• Canonical SMILES: Brc1ccc(c(c1)F)N(C)C
• InChI: InChI=1S/C8H9BrFN/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,1-2H3
• InChIKey: XOYOXHVNYCDDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-N,N-dimethylaniline
• IUPAC Traditional name: 4-bromo-2-fluoro-N,N-dimethylaniline
• Synonyms: 4-Bromo-N,N-dimethyl-2-fluoroaniline 98%

Database IDs

• MDL Number: MFCD04116318
• PubChem SID: 162081457
• PubChem CID: 40425364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.99274
• LogD (pH = 7.4): 2.9927442
• Log P: 2.9927442
• Molar Refractivity: 48.3258 cm^3
• Polarizability: 17.710548 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant