4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid

C8H8F3N3O3S — CID 107304373

IUPAC4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)6-12-7(18-13-6)14-1-2-17-3-4(14)5(15)16/h4H,1-3H2,(H,15,16)
InChIKeyPONXCNQIHBRULH-UHFFFAOYSA-N
MW283.23 g/mol
LogP0.85
Rot. Bonds2

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

4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid (PubChem CID 107304373) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid
PubChem CID107304373
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)6-12-7(18-13-6)14-1-2-17-3-4(14)5(15)16/h4H,1-3H2,(H,15,16)
InChIKeyPONXCNQIHBRULH-UHFFFAOYSA-N
XLogP0.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid (CID 107304373) is 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid?
The InChIKey is PONXCNQIHBRULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c9-8(10,11)6-12-7(18-13-6)14-1-2-17-3-4(14)5(15)16/h4H,1-3H2,(H,15,16).
What are the key properties of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid?
4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid is sourced from PubChem (CID 107304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).