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

C7H7F3N2O2S — CID 122048162

IUPAC3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-3-12-6(15-4)11-2-1-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14)
InChIKeyPOHLMGUYIIZBKT-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.05
Rot. Bonds4

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

3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 122048162) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID122048162
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-3-12-6(15-4)11-2-1-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14)
InChIKeyPOHLMGUYIIZBKT-UHFFFAOYSA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 122048162) is 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCNc1ncc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is POHLMGUYIIZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)4-3-12-6(15-4)11-2-1-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 122048162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).