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

C10H14F3N3O2S — CID 107304368

IUPAC2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)(Nc1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-8(2,6(17)18)9(3,4)15-7-14-5(16-19-7)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16)
InChIKeyUFFWDOGNSVMEMP-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.86
Rot. Bonds4

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

2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304368) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304368
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)(Nc1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-8(2,6(17)18)9(3,4)15-7-14-5(16-19-7)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16)
InChIKeyUFFWDOGNSVMEMP-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304368) is 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CC(C)(Nc1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is UFFWDOGNSVMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-8(2,6(17)18)9(3,4)15-7-14-5(16-19-7)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).