2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

C11H15F3N2O2S — CID 81336944

IUPAC2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-10(2,3)7-4-15-9(19-5-8(17)18)16(7)6-11(12,13)14/h4H,5-6H2,1-3H3,(H,17,18)
InChIKeyNBEMSQZEGYUZAI-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.92
Rot. Bonds4

About 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336944) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336944
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-10(2,3)7-4-15-9(19-5-8(17)18)16(7)6-11(12,13)14/h4H,5-6H2,1-3H3,(H,17,18)
InChIKeyNBEMSQZEGYUZAI-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (CID 81336944) is 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is NBEMSQZEGYUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-10(2,3)7-4-15-9(19-5-8(17)18)16(7)6-11(12,13)14/h4H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).