1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C9H10F3N3O4 — CID 138689930

IUPAC1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cn(C2CNC2)cn1
InChIInChI=1S/C7H9N3O2.C2HF3O2/c11-7(12)6-3-10(4-9-6)5-1-8-2-5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H,11,12);(H,6,7)
InChIKeyIBCLBXMHMBMAFC-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.36
Rot. Bonds2

About 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138689930) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138689930
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cn(C2CNC2)cn1
InChIInChI=1S/C7H9N3O2.C2HF3O2/c11-7(12)6-3-10(4-9-6)5-1-8-2-5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H,11,12);(H,6,7)
InChIKeyIBCLBXMHMBMAFC-UHFFFAOYSA-N
XLogP0.36
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138689930) is 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cn(C2CNC2)cn1.
What is the InChIKey of 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IBCLBXMHMBMAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2.C2HF3O2/c11-7(12)6-3-10(4-9-6)5-1-8-2-5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H,11,12);(H,6,7).
What are the key properties of 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 281.19 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138689930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).