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

• ChemBase ID: 93354
• Molecular Formular: C7H10F4N2O2
• Molecular Mass: 230.1601128
• Monoisotopic Mass: 230.06784045
• SMILES: N1(C)CC[N+](=C1F)C.[O-]C(=O)C(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.CN1CC[N+](=C1F)C
• InChI: InChI=1S/C5H10FN2.C2HF3O2/c1-7-3-4-8(2)5(7)6;3-2(4,5)1(6)7/h3-4H2,1-2H3;(H,6,7)/q+1;/p-1
• InChIKey: MWLNDDOBMRROAA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09039296
• PubChem SID: 162080039
• PubChem CID: 2779132

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant