2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium bromide

• ChemBase ID: 93349
• Molecular Formular: C5H10BrFN2
• Molecular Mass: 197.0487032
• Monoisotopic Mass: 196.00113855
• SMILES: N1(C(=[N+](CC1)C)F)C.[Br-]
• Canonical SMILES: CN1CC[N+](=C1F)C.[Br-]
• InChI: InChI=1S/C5H10FN2.BrH/c1-7-3-4-8(2)5(7)6;/h3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: YVWMUDYUXDNHQZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 2-fluoro-1,3-dimethyl-4,5-dihydroimidazol-1-ium bromide
• Synonyms: 1,3-Dimethyl-2-fluoroimidazolinium bromide

Database IDs

• CAS Number: 245550-86-1
• MDL Number: MFCD09039294
• PubChem SID: 162080034
• PubChem CID: 2779129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.1660523
• LogD (pH = 7.4): -3.1660523
• Log P: -3.1660523
• Molar Refractivity: 41.8317 cm^3
• Polarizability: 11.128039 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant