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

C6H12ClF3N2O3S — CID 171930477

IUPAC2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
SMILESCN1CCN(C)C1Cl.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11ClN2.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)
InChIKeyKPWLPUNSPSHTCT-UHFFFAOYSA-N
MW284.69 g/mol
LogP0.78
Rot. Bonds

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

2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid (PubChem CID 171930477) has the molecular formula C6H12ClF3N2O3S and a molecular weight of 284.69 g/mol. Its IUPAC name is 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
PubChem CID171930477
Molecular FormulaC6H12ClF3N2O3S
Molecular Weight284.69 g/mol
Exact Mass284.02
IUPAC Name2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
SMILESCN1CCN(C)C1Cl.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11ClN2.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)
InChIKeyKPWLPUNSPSHTCT-UHFFFAOYSA-N
XLogP0.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-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

Related Compounds

1,3-Dimethyl-2-chloroimidazolidinium trifluoromethanesulfonate
CID 86613023
(2-Chloro-1,3-dimethylimidazolidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87780194
1-Ethyl-2,3-dimethylimidazolidine;trifluoromethanesulfonic acid
CID 162126220
2-Fluoro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid
CID 171923462
N,N-diethyl-1,3-dimethylimidazolidin-2-amine;trifluoromethanesulfonic acid
CID 171930476
1-Ethyl-3-methylimidazolidine;trifluoromethanesulfonic acid
CID 171933024
2-Fluoro-1,3-dimethylimidazolidine;methanesulfonic acid
CID 173131433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The IUPAC name of 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid (CID 171930477) is 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid is CN1CCN(C)C1Cl.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
The InChIKey is KPWLPUNSPSHTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClN2.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-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid?
2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid has a molecular weight of 284.69 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethylimidazolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171930477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).