2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C10H13F3N2O4 — CID 68703469

IUPAC2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C)cn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-3-7-9-6(2)4-10(7)5-8(11)12;3-2(4,5)1(6)7/h4H,3,5H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyFZYZSSXMASUBHP-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.47
Rot. Bonds3

About 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68703469) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68703469
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C)cn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-3-7-9-6(2)4-10(7)5-8(11)12;3-2(4,5)1(6)7/h4H,3,5H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyFZYZSSXMASUBHP-UHFFFAOYSA-N
XLogP1.47
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 68703469) is 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is CCc1nc(C)cn1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FZYZSSXMASUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C2HF3O2/c1-3-7-9-6(2)4-10(7)5-8(11)12;3-2(4,5)1(6)7/h4H,3,5H2,1-2H3,(H,11,12);(H,6,7).
What are the key properties of 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 282.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68703469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).