1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate

C8H13F3N2O2 — CID 142707336

IUPAC1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCC[NH+]1C=NCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-2-4-8-5-3-7-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyMXDUWLDQPSNLCT-UHFFFAOYSA-N
MW226.20 g/mol
LogP-1.38
Rot. Bonds2

About 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate

1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 142707336) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID142707336
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCC[NH+]1C=NCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-2-4-8-5-3-7-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyMXDUWLDQPSNLCT-UHFFFAOYSA-N
XLogP-1.38
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate
CID 19022489
zinc 2,2,2-trifluoroacetate
CID 22604677
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
CID 77174679
2,2,2-trifluoroacetate acetate
CID 19379527
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
sodium 2,2,2-trifluoroacetate
CID 517019
tetrabutylphosphanium;2,2,2-trifluoroacetate
CID 87558348
1-ethyl-2,4-dimethyl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 118062459
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate (CID 142707336) is 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate is CCC[NH+]1C=NCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is MXDUWLDQPSNLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2HF3O2/c1-2-4-8-5-3-7-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7).
What are the key properties of 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate?
1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 226.20 g/mol, XLogP of -1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 142707336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).