2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid

C8H9F3N2O2 — CID 83822731

IUPAC2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid
SMILESCCn1c(CC(=O)O)cnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-13-5(3-6(14)15)4-12-7(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyPKNBZYJURSOUDZ-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.55
Rot. Bonds3

About 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid

2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid (PubChem CID 83822731) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid
PubChem CID83822731
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid
SMILESCCn1c(CC(=O)O)cnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-13-5(3-6(14)15)4-12-7(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyPKNBZYJURSOUDZ-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid (CID 83822731) is 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid is CCn1c(CC(=O)O)cnc1C(F)(F)F.
What is the InChIKey of 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The InChIKey is PKNBZYJURSOUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-13-5(3-6(14)15)4-12-7(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid has a molecular weight of 222.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 83822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).