3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid

C9H11F3N2O2 — CID 63074786

IUPAC3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCc1ncn(C(CC(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)7(3-8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16)
InChIKeyCEWQDBVERAGKHY-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.08
Rot. Bonds3

About 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid

3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 63074786) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID63074786
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCc1ncn(C(CC(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)7(3-8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16)
InChIKeyCEWQDBVERAGKHY-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid (CID 63074786) is 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid is Cc1ncn(C(CC(=O)O)C(F)(F)F)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is CEWQDBVERAGKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)7(3-8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid?
3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).