2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid

C9H12FNO2S — CID 84785231

IUPAC2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(C)(C)F)s1
InChIInChI=1S/C9H12FNO2S/c1-5(7(12)13)6-4-11-8(14-6)9(2,3)10/h4-5H,1-3H3,(H,12,13)
InChIKeyDEELWGLFRJSWQM-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid

2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 84785231) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID84785231
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(C)(C)F)s1
InChIInChI=1S/C9H12FNO2S/c1-5(7(12)13)6-4-11-8(14-6)9(2,3)10/h4-5H,1-3H3,(H,12,13)
InChIKeyDEELWGLFRJSWQM-UHFFFAOYSA-N
XLogP2.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid (CID 84785231) is 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid is CC(C(=O)O)c1cnc(C(C)(C)F)s1.
What is the InChIKey of 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is DEELWGLFRJSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-5(7(12)13)6-4-11-8(14-6)9(2,3)10/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 217.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 84785231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).