2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid

C6H12F4N2O3S — CID 171923462

IUPAC2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
SMILESCN1CCN(C)C1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11FN2.CHF3O3S/c1-7-3-4-8(2)5(7)6;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyXYVIERNHEJZWGR-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.51
Rot. Bonds

About 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid

2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid (PubChem CID 171923462) has the molecular formula C6H12F4N2O3S and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
PubChem CID171923462
Molecular FormulaC6H12F4N2O3S
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
SMILESCN1CCN(C)C1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11FN2.CHF3O3S/c1-7-3-4-8(2)5(7)6;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyXYVIERNHEJZWGR-UHFFFAOYSA-N
XLogP0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The IUPAC name of 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid (CID 171923462) is 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid is CN1CCN(C)C1F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The InChIKey is XYVIERNHEJZWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FN2.CHF3O3S/c1-7-3-4-8(2)5(7)6;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid has a molecular weight of 268.23 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171923462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).