1H-imidazol-3-ium;2,2,2-trifluoroacetate

C5H5F3N2O2 — CID 67183781

IUPAC1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2HF3O2/c1-2-5-3-4-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7)
InChIKeyKAIPJQCQNJYTCR-UHFFFAOYSA-N
MW182.10 g/mol
LogP-0.87
Rot. Bonds

About 1H-imidazol-3-ium;2,2,2-trifluoroacetate

1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 67183781) has the molecular formula C5H5F3N2O2 and a molecular weight of 182.10 g/mol. Its IUPAC name is 1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID67183781
Molecular FormulaC5H5F3N2O2
Molecular Weight182.10 g/mol
Exact Mass182.03
IUPAC Name1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2HF3O2/c1-2-5-3-4-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7)
InChIKeyKAIPJQCQNJYTCR-UHFFFAOYSA-N
XLogP-0.87
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 67183781) is 1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1H-imidazol-3-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is KAIPJQCQNJYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2HF3O2/c1-2-5-3-4-1;3-2(4,5)1(6)7/h1-3H,(H,4,5);(H,6,7).
What are the key properties of 1H-imidazol-3-ium;2,2,2-trifluoroacetate?
1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 182.10 g/mol, XLogP of -0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67183781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).