2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C8H9F3N2O4 — CID 68703260

IUPAC2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cncn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O2.C2HF3O2/c1-5-2-7-4-8(5)3-6(9)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H,9,10);(H,6,7)
InChIKeyLOBNHYLXXNBRMO-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.91
Rot. Bonds2

About 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68703260) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68703260
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cncn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O2.C2HF3O2/c1-5-2-7-4-8(5)3-6(9)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H,9,10);(H,6,7)
InChIKeyLOBNHYLXXNBRMO-UHFFFAOYSA-N
XLogP0.91
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 68703260) is 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is Cc1cncn1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LOBNHYLXXNBRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C2HF3O2/c1-5-2-7-4-8(5)3-6(9)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H,9,10);(H,6,7).
What are the key properties of 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 254.16 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68703260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).