3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid

C8H9F3N2O2 — CID 122582759

IUPAC3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nccn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-13-4-3-12-6(13)1-2-7(14)15/h3-4H,1-2,5H2,(H,14,15)
InChIKeyWAARITQYRXNREJ-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.46
Rot. Bonds4

About 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid

3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid (PubChem CID 122582759) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid
PubChem CID122582759
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nccn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-13-4-3-12-6(13)1-2-7(14)15/h3-4H,1-2,5H2,(H,14,15)
InChIKeyWAARITQYRXNREJ-UHFFFAOYSA-N
XLogP1.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Imidazole-1-butanoic acid
CID 3055390
Ethyl 1H-imidazole-1-butanoate
CID 3055389
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
2-(1-methyl-1H-imidazol-2-yl)acetic acid hydrochloride
CID 23043580
2-(1-methyl-1H-imidazol-2-yl)propanoic acid
CID 44177199

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid (CID 122582759) is 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid is O=C(O)CCc1nccn1CC(F)(F)F.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid?
The InChIKey is WAARITQYRXNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-13-4-3-12-6(13)1-2-7(14)15/h3-4H,1-2,5H2,(H,14,15).
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid?
3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoic acid is sourced from PubChem (CID 122582759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).