1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C11H15F3N2O4 — CID 69167010

IUPAC1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Cn1cnc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O2.C2HF3O2/c1-9(2,3)5-11-4-7(8(12)13)10-6-11;3-2(4,5)1(6)7/h4,6H,5H2,1-3H3,(H,12,13);(H,6,7)
InChIKeyYZSGRAKPPBNEPB-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.26
Rot. Bonds2

About 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69167010) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69167010
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Cn1cnc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O2.C2HF3O2/c1-9(2,3)5-11-4-7(8(12)13)10-6-11;3-2(4,5)1(6)7/h4,6H,5H2,1-3H3,(H,12,13);(H,6,7)
InChIKeyYZSGRAKPPBNEPB-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69167010) is 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)Cn1cnc(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YZSGRAKPPBNEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C2HF3O2/c1-9(2,3)5-11-4-7(8(12)13)10-6-11;3-2(4,5)1(6)7/h4,6H,5H2,1-3H3,(H,12,13);(H,6,7).
What are the key properties of 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 296.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).