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

C11H16F3N3O2S — CID 107304440

IUPAC5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,3)5-6(4-7(18)19)15-9-16-8(17-20-9)11(12,13)14/h6H,4-5H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyAXIVCFCPOZJDNP-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.25
Rot. Bonds5

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

5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid (PubChem CID 107304440) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
PubChem CID107304440
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,3)5-6(4-7(18)19)15-9-16-8(17-20-9)11(12,13)14/h6H,4-5H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyAXIVCFCPOZJDNP-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid (CID 107304440) is 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid?
The InChIKey is AXIVCFCPOZJDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-10(2,3)5-6(4-7(18)19)15-9-16-8(17-20-9)11(12,13)14/h6H,4-5H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid?
5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid has a molecular weight of 311.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid is sourced from PubChem (CID 107304440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).