2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

C7H11F4N2O2+ — CID 22002620

IUPAC2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESC[N+]1=C(F)[NH+](C)CC1.O=C([O-])C(F)(F)F
InChIInChI=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;
InChIKeyMWLNDDOBMRROAA-UHFFFAOYSA-N
MW231.17 g/mol
LogP-2.22
Rot. Bonds

About 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate

2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (PubChem CID 22002620) has the molecular formula C7H11F4N2O2+ and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
PubChem CID22002620
Molecular FormulaC7H11F4N2O2+
Molecular Weight231.17 g/mol
Exact Mass231.08
IUPAC Name2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate
SMILESC[N+]1=C(F)[NH+](C)CC1.O=C([O-])C(F)(F)F
InChIInChI=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;
InChIKeyMWLNDDOBMRROAA-UHFFFAOYSA-N
XLogP-2.22
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate (CID 22002620) is 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is C[N+]1=C(F)[NH+](C)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
The InChIKey is MWLNDDOBMRROAA-UHFFFAOYSA-N. The full InChI is 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;.
What are the key properties of 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate?
2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate has a molecular weight of 231.17 g/mol, XLogP of -2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazole-1,3-diium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22002620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).