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

C7H7F3N2O2S — CID 127019132

IUPAC2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7F3N2O2S/c1-6(2,5(13)14)4-11-3(12-15-4)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyQYVXSTRSQKNXKL-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.92
Rot. Bonds2

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

2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (PubChem CID 127019132) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
PubChem CID127019132
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7F3N2O2S/c1-6(2,5(13)14)4-11-3(12-15-4)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyQYVXSTRSQKNXKL-UHFFFAOYSA-N
XLogP1.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (CID 127019132) is 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is CC(C)(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The InChIKey is QYVXSTRSQKNXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c1-6(2,5(13)14)4-11-3(12-15-4)7(8,9)10/h1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is sourced from PubChem (CID 127019132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).