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

C9H12FNO2S — CID 84785232

IUPAC3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)(F)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C9H12FNO2S/c1-9(2,10)8-11-5-6(14-8)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYBVZNXKRTJLJBV-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.36
Rot. Bonds4

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

3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 84785232) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID84785232
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)(F)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C9H12FNO2S/c1-9(2,10)8-11-5-6(14-8)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYBVZNXKRTJLJBV-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid (CID 84785232) is 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid is CC(C)(F)c1ncc(CCC(=O)O)s1.
What is the InChIKey of 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is YBVZNXKRTJLJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-9(2,10)8-11-5-6(14-8)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 217.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 84785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).