4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid

C9H9F3N2O3S — CID 80656582

IUPAC4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)7(17)14-8-13-5(4-18-8)2-1-3-6(15)16/h4H,1-3H2,(H,15,16)(H,13,14,17)
InChIKeyWDFGDPAJYOAFOB-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.05
Rot. Bonds5

About 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656582) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656582
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)7(17)14-8-13-5(4-18-8)2-1-3-6(15)16/h4H,1-3H2,(H,15,16)(H,13,14,17)
InChIKeyWDFGDPAJYOAFOB-UHFFFAOYSA-N
XLogP2.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid (CID 80656582) is 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is WDFGDPAJYOAFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c10-9(11,12)7(17)14-8-13-5(4-18-8)2-1-3-6(15)16/h4H,1-3H2,(H,15,16)(H,13,14,17).
What are the key properties of 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 282.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).