4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid

C11H16F3N3O2S — CID 114449403

IUPAC4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCC(C)(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,4-3-7(18)19)5-6-15-9-17-16-8(20-9)11(12,13)14/h3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKQMBZTHEUHELBN-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.25
Rot. Bonds7

About 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid

4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (PubChem CID 114449403) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
PubChem CID114449403
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCC(C)(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,4-3-7(18)19)5-6-15-9-17-16-8(20-9)11(12,13)14/h3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKQMBZTHEUHELBN-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (CID 114449403) is 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is CC(C)(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The InChIKey is KQMBZTHEUHELBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-10(2,4-3-7(18)19)5-6-15-9-17-16-8(20-9)11(12,13)14/h3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid has a molecular weight of 311.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is sourced from PubChem (CID 114449403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).