2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid

C8H10F3N3O2S — CID 107304416

IUPAC2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C)(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-7(2,5(15)16)3-12-6-13-4(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyZIBYNRFFNAJNDK-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.08
Rot. Bonds4

About 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid

2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304416) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304416
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C)(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-7(2,5(15)16)3-12-6-13-4(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyZIBYNRFFNAJNDK-UHFFFAOYSA-N
XLogP2.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 104952840
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
3-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304360
3-Methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304364
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304365
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
CID 107304366

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304416) is 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(C)(CNc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is ZIBYNRFFNAJNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-7(2,5(15)16)3-12-6-13-4(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).