1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one

C11H15F3N2OS — CID 105123305

IUPAC1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one
SMILESCC(C)(C)c1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C11H15F3N2OS/c1-10(2,3)9-8(18-16-15-9)7(17)5-4-6-11(12,13)14/h4-6H2,1-3H3
InChIKeyJTKHEVJGCJEVTF-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one

1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one (PubChem CID 105123305) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one
PubChem CID105123305
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one
SMILESCC(C)(C)c1nnsc1C(=O)CCCC(F)(F)F
InChIInChI=1S/C11H15F3N2OS/c1-10(2,3)9-8(18-16-15-9)7(17)5-4-6-11(12,13)14/h4-6H2,1-3H3
InChIKeyJTKHEVJGCJEVTF-UHFFFAOYSA-N
XLogP3.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one (CID 105123305) is 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one is CC(C)(C)c1nnsc1C(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one?
The InChIKey is JTKHEVJGCJEVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-10(2,3)9-8(18-16-15-9)7(17)5-4-6-11(12,13)14/h4-6H2,1-3H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one has a molecular weight of 280.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 105123305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).