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

C7H8FNO2S — CID 84771017

IUPAC3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CF)s1
InChIInChI=1S/C7H8FNO2S/c8-3-6-9-4-5(12-6)1-2-7(10)11/h4H,1-3H2,(H,10,11)
InChIKeyLHEJLBKAKHZHSO-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.63
Rot. Bonds4

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

3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 84771017) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID84771017
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CF)s1
InChIInChI=1S/C7H8FNO2S/c8-3-6-9-4-5(12-6)1-2-7(10)11/h4H,1-3H2,(H,10,11)
InChIKeyLHEJLBKAKHZHSO-UHFFFAOYSA-N
XLogP1.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 82424704
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784034
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049
3-[2-[(2-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423026
3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 115090322
3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423076
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82424788
3-[2-(2-methylhydrazinyl)-1,3-thiazol-5-yl]propanoic acid
CID 91426781
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115091042
2-[2-(fluoromethyl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 84766700
3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82422936

Frequently Asked Questions

What is the IUPAC name of 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid (CID 84771017) is 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(CF)s1.
What is the InChIKey of 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LHEJLBKAKHZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c8-3-6-9-4-5(12-6)1-2-7(10)11/h4H,1-3H2,(H,10,11).
What are the key properties of 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 84771017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).