2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

C11H15F3N2O2S — CID 64864945

IUPAC2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-7(2)8-5-15-10(19-6-9(17)18)16(8)4-3-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyFAHAAEXVGQQZPX-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.14
Rot. Bonds6

About 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 64864945) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID64864945
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-7(2)8-5-15-10(19-6-9(17)18)16(8)4-3-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyFAHAAEXVGQQZPX-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (CID 64864945) is 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is FAHAAEXVGQQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-7(2)8-5-15-10(19-6-9(17)18)16(8)4-3-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64864945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).