3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

C8H13F3N2O2 — CID 77174679

IUPAC3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCN1C=C[NH+](C)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7/h4-5H,3,6H2,1-2H3;(H,6,7)
InChIKeySFPTVQNKTCPLAX-UHFFFAOYSA-N
MW226.20 g/mol
LogP-1.44
Rot. Bonds1

About 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate

3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 77174679) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID77174679
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCN1C=C[NH+](C)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7/h4-5H,3,6H2,1-2H3;(H,6,7)
InChIKeySFPTVQNKTCPLAX-UHFFFAOYSA-N
XLogP-1.44
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate (CID 77174679) is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is CCN1C=C[NH+](C)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is SFPTVQNKTCPLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2HF3O2/c1-3-8-5-4-7(2)6-8;3-2(4,5)1(6)7/h4-5H,3,6H2,1-2H3;(H,6,7).
What are the key properties of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate?
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 226.20 g/mol, XLogP of -1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 77174679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).